(E)-4-(benzenesulfonyl)-3-bromo-1-phenylbut-3-en-2-ol

C16H15BrO3S — CID 102324019

IUPAC(E)-4-(benzenesulfonyl)-3-bromo-1-phenylbut-3-en-2-ol
SMILESO=S(=O)(/C=C(/Br)C(O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C16H15BrO3S/c17-15(16(18)11-13-7-3-1-4-8-13)12-21(19,20)14-9-5-2-6-10-14/h1-10,12,16,18H,11H2/b15-12+
InChIKeyLIWCORYRMQZXSO-NTCAYCPXSA-N
MW367.26 g/mol
LogP3.30
Rot. Bonds5

About (E)-4-(benzenesulfonyl)-3-bromo-1-phenylbut-3-en-2-ol

(E)-4-(benzenesulfonyl)-3-bromo-1-phenylbut-3-en-2-ol (PubChem CID 102324019) has the molecular formula C16H15BrO3S and a molecular weight of 367.26 g/mol. Its IUPAC name is (E)-4-(benzenesulfonyl)-3-bromo-1-phenylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-(benzenesulfonyl)-3-bromo-1-phenylbut-3-en-2-ol
PubChem CID102324019
Molecular FormulaC16H15BrO3S
Molecular Weight367.26 g/mol
Exact Mass365.99
IUPAC Name(E)-4-(benzenesulfonyl)-3-bromo-1-phenylbut-3-en-2-ol
SMILESO=S(=O)(/C=C(/Br)C(O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C16H15BrO3S/c17-15(16(18)11-13-7-3-1-4-8-13)12-21(19,20)14-9-5-2-6-10-14/h1-10,12,16,18H,11H2/b15-12+
InChIKeyLIWCORYRMQZXSO-NTCAYCPXSA-N
XLogP3.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Phenyl-2-(phenylsulfinyl)ethanol
CID 288472
3-(4-Methanesulfonyl-phenyl)-4,4-dimethyl-2-phenyl-cyclobut-2-enol
CID 18969768
2,2-Difluoro-1-phenyl-2-phenylsulfonylethanol
CID 14291989
2-Bromo-1-(4-methanesulfonylphenyl)ethan-1-ol
CID 13337385
2-(Benzenesulfonyl)-1-(4-fluorophenyl)ethanol
CID 12920544
(S)-1-Phenyl-2-(phenylsulfonyl)ethanol
CID 11184587
(1R)-2-(benzenesulfonyl)-1-phenylethanol
CID 12495322
(1R)-2-(benzenesulfonyl)-1-(4-fluorophenyl)ethanol
CID 100972719
2-(Benzenesulfonyl)-2-fluoro-1-phenylethanol
CID 13460265
2-(Benzenesulfonyl)-2-fluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanol
CID 13460268
3-(Benzenesulfonyl)-2-fluoro-1-phenylhex-2-en-1-ol
CID 134853381
(E)-4-(benzenesulfonyl)-1-phenylbut-3-en-1-ol
CID 13446897

Frequently Asked Questions

What is the IUPAC name of (E)-4-(benzenesulfonyl)-3-bromo-1-phenylbut-3-en-2-ol?
The IUPAC name of (E)-4-(benzenesulfonyl)-3-bromo-1-phenylbut-3-en-2-ol (CID 102324019) is (E)-4-(benzenesulfonyl)-3-bromo-1-phenylbut-3-en-2-ol.
What is the SMILES notation for (E)-4-(benzenesulfonyl)-3-bromo-1-phenylbut-3-en-2-ol?
The canonical SMILES for (E)-4-(benzenesulfonyl)-3-bromo-1-phenylbut-3-en-2-ol is O=S(=O)(/C=C(/Br)C(O)Cc1ccccc1)c1ccccc1.
What is the InChIKey of (E)-4-(benzenesulfonyl)-3-bromo-1-phenylbut-3-en-2-ol?
The InChIKey is LIWCORYRMQZXSO-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H15BrO3S/c17-15(16(18)11-13-7-3-1-4-8-13)12-21(19,20)14-9-5-2-6-10-14/h1-10,12,16,18H,11H2/b15-12+.
What are the key properties of (E)-4-(benzenesulfonyl)-3-bromo-1-phenylbut-3-en-2-ol?
(E)-4-(benzenesulfonyl)-3-bromo-1-phenylbut-3-en-2-ol has a molecular weight of 367.26 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(benzenesulfonyl)-3-bromo-1-phenylbut-3-en-2-ol is sourced from PubChem (CID 102324019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).