[(Z,2S)-4-(4-bromophenyl)sulfonylbut-3-en-2-yl] acetate

C12H13BrO4S — CID 42597134

IUPAC[(Z,2S)-4-(4-bromophenyl)sulfonylbut-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C\S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO4S/c1-9(17-10(2)14)7-8-18(15,16)12-5-3-11(13)4-6-12/h3-9H,1-2H3/b8-7-/t9-/m0/s1
InChIKeyLFHJPLHFHDNUEC-FUOZMLNRSA-N
MW333.20 g/mol
LogP2.69
Rot. Bonds4

About [(Z,2S)-4-(4-bromophenyl)sulfonylbut-3-en-2-yl] acetate

[(Z,2S)-4-(4-bromophenyl)sulfonylbut-3-en-2-yl] acetate (PubChem CID 42597134) has the molecular formula C12H13BrO4S and a molecular weight of 333.20 g/mol. Its IUPAC name is [(Z,2S)-4-(4-bromophenyl)sulfonylbut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z,2S)-4-(4-bromophenyl)sulfonylbut-3-en-2-yl] acetate
PubChem CID42597134
Molecular FormulaC12H13BrO4S
Molecular Weight333.20 g/mol
Exact Mass331.97
IUPAC Name[(Z,2S)-4-(4-bromophenyl)sulfonylbut-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C\S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO4S/c1-9(17-10(2)14)7-8-18(15,16)12-5-3-11(13)4-6-12/h3-9H,1-2H3/b8-7-/t9-/m0/s1
InChIKeyLFHJPLHFHDNUEC-FUOZMLNRSA-N
XLogP2.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(Z,2S)-4-(4-bromophenyl)sulfonylbut-3-en-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-4-(4-bromophenyl)sulfonylhex-3-en-2-yl] acetate
CID 42599912
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
[(E)-1-(4-methylphenyl)sulfonylpent-1-en-3-yl] acetate
CID 14245590
[(1R)-1-(4-bromophenyl)ethyl] acetate
CID 11770642
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
CID 13261107
[4-acetyloxy-4-(4-bromophenyl)-3-methylbutan-2-yl] acetate
CID 137370569
1-bromo-4-ethenylsulfonylbenzene
CID 13492339
1-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylprop-2-en-1-one
CID 2825859
3-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)prop-2-en-1-one
CID 2825861
[(E)-6-methylhept-3-en-2-yl] acetate
CID 135085622
1-(4-methylsulfonylphenyl)ethyl acetate
CID 174500289
(2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104936115

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-4-(4-bromophenyl)sulfonylbut-3-en-2-yl] acetate?
The IUPAC name of [(Z,2S)-4-(4-bromophenyl)sulfonylbut-3-en-2-yl] acetate (CID 42597134) is [(Z,2S)-4-(4-bromophenyl)sulfonylbut-3-en-2-yl] acetate.
What is the SMILES notation for [(Z,2S)-4-(4-bromophenyl)sulfonylbut-3-en-2-yl] acetate?
The canonical SMILES for [(Z,2S)-4-(4-bromophenyl)sulfonylbut-3-en-2-yl] acetate is CC(=O)O[C@@H](C)/C=C\S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of [(Z,2S)-4-(4-bromophenyl)sulfonylbut-3-en-2-yl] acetate?
The InChIKey is LFHJPLHFHDNUEC-FUOZMLNRSA-N. The full InChI is InChI=1S/C12H13BrO4S/c1-9(17-10(2)14)7-8-18(15,16)12-5-3-11(13)4-6-12/h3-9H,1-2H3/b8-7-/t9-/m0/s1.
What are the key properties of [(Z,2S)-4-(4-bromophenyl)sulfonylbut-3-en-2-yl] acetate?
[(Z,2S)-4-(4-bromophenyl)sulfonylbut-3-en-2-yl] acetate has a molecular weight of 333.20 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-4-(4-bromophenyl)sulfonylbut-3-en-2-yl] acetate is sourced from PubChem (CID 42597134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).