(2-bromo-4-methylphenyl) 3-cyanobenzenesulfonate

C14H10BrNO3S — CID 26946860

IUPAC(2-bromo-4-methylphenyl) 3-cyanobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2cccc(C#N)c2)c(Br)c1
InChIInChI=1S/C14H10BrNO3S/c1-10-5-6-14(13(15)7-10)19-20(17,18)12-4-2-3-11(8-12)9-16/h2-8H,1H3
InChIKeyHNDQABMXTSUQNV-UHFFFAOYSA-N
MW352.21 g/mol
LogP3.40
Rot. Bonds3

About (2-bromo-4-methylphenyl) 3-cyanobenzenesulfonate

(2-bromo-4-methylphenyl) 3-cyanobenzenesulfonate (PubChem CID 26946860) has the molecular formula C14H10BrNO3S and a molecular weight of 352.21 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) 3-cyanobenzenesulfonate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) 3-cyanobenzenesulfonate
PubChem CID26946860
Molecular FormulaC14H10BrNO3S
Molecular Weight352.21 g/mol
Exact Mass350.96
IUPAC Name(2-bromo-4-methylphenyl) 3-cyanobenzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2cccc(C#N)c2)c(Br)c1
InChIInChI=1S/C14H10BrNO3S/c1-10-5-6-14(13(15)7-10)19-20(17,18)12-4-2-3-11(8-12)9-16/h2-8H,1H3
InChIKeyHNDQABMXTSUQNV-UHFFFAOYSA-N
XLogP3.40
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dichlorophenyl) 3-cyanobenzenesulfonate
CID 51169820
N-(2-bromo-5-methylphenyl)-3-cyanobenzenesulfonamide
CID 82705509
3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile
CID 82798072
(2-bromo-4-methylphenyl) 5-chlorothiophene-2-sulfonate
CID 26946854
(3-cyanophenyl) 3-chlorobenzenesulfonate
CID 51169238
(4-cyano-2-ethoxyphenyl) benzenesulfonate
CID 51169709
(4-nitro-2-thiophen-2-ylphenyl) 3-cyanobenzenesulfonate
CID 24511310
(4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate
CID 26942342
(2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate
CID 30327307
(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate
CID 26946866
3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45329423
1-(2-bromo-4-methylphenyl)-3-(3-cyanophenyl)urea
CID 43132948

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl) 3-cyanobenzenesulfonate?
The IUPAC name of (2-bromo-4-methylphenyl) 3-cyanobenzenesulfonate (CID 26946860) is (2-bromo-4-methylphenyl) 3-cyanobenzenesulfonate.
What is the SMILES notation for (2-bromo-4-methylphenyl) 3-cyanobenzenesulfonate?
The canonical SMILES for (2-bromo-4-methylphenyl) 3-cyanobenzenesulfonate is Cc1ccc(OS(=O)(=O)c2cccc(C#N)c2)c(Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl) 3-cyanobenzenesulfonate?
The InChIKey is HNDQABMXTSUQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO3S/c1-10-5-6-14(13(15)7-10)19-20(17,18)12-4-2-3-11(8-12)9-16/h2-8H,1H3.
What are the key properties of (2-bromo-4-methylphenyl) 3-cyanobenzenesulfonate?
(2-bromo-4-methylphenyl) 3-cyanobenzenesulfonate has a molecular weight of 352.21 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) 3-cyanobenzenesulfonate is sourced from PubChem (CID 26946860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).