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Date
2 substances in Reaxys
2017-08-28 21h:15m:25s (EST)
O
1. Query
O
S
OH
HO
Search as: As drawn
Copyright © 2017 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
1/2
2017-08-28 21:31:23
Reaxys ID 4437269 View in Reaxys
1/2 CAS Registry Number: 57354-53-7 Linear Structure Formula: C12H18O4S Molecular Formula: C12H18O4S Molecular Weight: 258.339 Type of Substance: isocyclic InChI Key: IFVGXAJFKKSWKW-UHFFFAOYSA-N Note:
HO O
S
OH
O
Substance Label (1) Label References 4-SO3H
Cerfontain, Hans; Koeberg-Telder, Ankie; Lambrechts, Hans J.A.; de Wit, Peter; Journal of Organic Chemistry; vol. 49; nb. 25; (1984); p. 4917 - 4923, View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.598
H Bond Donors
2
H Bond Acceptors
3
Rotatable Bonds
3
TPSA
82.98
Lipinski Number
4
Veber Number
2
Reaxys ID 13318945 View in Reaxys
HO O
2/2
H N
H 2N
S O
OH
Chemical Name: 3,5-diisopropyl-4-hydroxybenzenesulphonic acid semicarbazide Linear Structure Formula: CH5N3O*C12H18O4S Molecular Formula: CH5N3O*C12H18O4S Molecular Weight: 333.409 InChI Key: UEBSVINRFYLYQB-UHFFFAOYSA-N Note:
NH 2
O
Druglikeness (1) 1 of 1
H Bond Donors
5
H Bond Acceptors
7
Rotatable Bonds
4
TPSA
164.12
Lipinski Number
3
Veber Number
1
Copyright © 2017 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
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2017-08-28 21:31:23