[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate

C21H14BrNO3S — CID 126079135

IUPAC[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate
SMILESN#C/C(=C\c1ccc(OS(=O)(=O)c2ccccc2)c(Br)c1)c1ccccc1
InChIInChI=1S/C21H14BrNO3S/c22-20-14-16(13-18(15-23)17-7-3-1-4-8-17)11-12-21(20)26-27(24,25)19-9-5-2-6-10-19/h1-14H/b18-13+
InChIKeyKWXDBCMYUSSUGX-QGOAFFKASA-N
MW440.32 g/mol
LogP5.28
Rot. Bonds5

About [2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate

[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate (PubChem CID 126079135) has the molecular formula C21H14BrNO3S and a molecular weight of 440.32 g/mol. Its IUPAC name is [2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate
PubChem CID126079135
Molecular FormulaC21H14BrNO3S
Molecular Weight440.32 g/mol
Exact Mass438.99
IUPAC Name[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate
SMILESN#C/C(=C\c1ccc(OS(=O)(=O)c2ccccc2)c(Br)c1)c1ccccc1
InChIInChI=1S/C21H14BrNO3S/c22-20-14-16(13-18(15-23)17-7-3-1-4-8-17)11-12-21(20)26-27(24,25)19-9-5-2-6-10-19/h1-14H/b18-13+
InChIKeyKWXDBCMYUSSUGX-QGOAFFKASA-N
XLogP5.28
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.32
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate 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

2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 126055874
[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126078511
(Z)-3-(3-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile
CID 2263672
[2-bromo-4-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126076395
[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate
CID 50871486
5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid
CID 6210247
[2,6-dichloro-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] 4-methylbenzenesulfonate
CID 126048871
4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 3533028
2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 1266361
2-[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
CID 21374902
(Z)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enenitrile
CID 22080485
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate?
The IUPAC name of [2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate (CID 126079135) is [2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate is N#C/C(=C\c1ccc(OS(=O)(=O)c2ccccc2)c(Br)c1)c1ccccc1.
What is the InChIKey of [2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate?
The InChIKey is KWXDBCMYUSSUGX-QGOAFFKASA-N. The full InChI is InChI=1S/C21H14BrNO3S/c22-20-14-16(13-18(15-23)17-7-3-1-4-8-17)11-12-21(20)26-27(24,25)19-9-5-2-6-10-19/h1-14H/b18-13+.
What are the key properties of [2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate?
[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate has a molecular weight of 440.32 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126079135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).