4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid

C14H8BrNO2S — CID 82008402

IUPAC4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid
SMILESN#Cc1ccc(Sc2ccc(C(=O)O)cc2)c(Br)c1
InChIInChI=1S/C14H8BrNO2S/c15-12-7-9(8-16)1-6-13(12)19-11-4-2-10(3-5-11)14(17)18/h1-7H,(H,17,18)
InChIKeyICXHIGIWFGXHOG-UHFFFAOYSA-N
MW334.19 g/mol
LogP4.17
Rot. Bonds3

About 4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid

4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid (PubChem CID 82008402) has the molecular formula C14H8BrNO2S and a molecular weight of 334.19 g/mol. Its IUPAC name is 4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid
PubChem CID82008402
Molecular FormulaC14H8BrNO2S
Molecular Weight334.19 g/mol
Exact Mass332.95
IUPAC Name4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid
SMILESN#Cc1ccc(Sc2ccc(C(=O)O)cc2)c(Br)c1
InChIInChI=1S/C14H8BrNO2S/c15-12-7-9(8-16)1-6-13(12)19-11-4-2-10(3-5-11)14(17)18/h1-7H,(H,17,18)
InChIKeyICXHIGIWFGXHOG-UHFFFAOYSA-N
XLogP4.17
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid
CID 82805234
3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid
CID 91878249
4-(4-cyano-2-ethoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878266
4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid
CID 91877878
4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid
CID 91879996
3-bromo-4-(3-hydroxyphenyl)sulfanylbenzonitrile
CID 113430122
3-bromo-4-(3,4-dichlorophenyl)sulfanylbenzoic acid
CID 82802076
4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid
CID 91878665
2-(4-cyanophenyl)sulfanyl-5-iodobenzoic acid
CID 91877821
2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid
CID 91879606
4-(3,4-dibromophenyl)sulfanylbenzoic acid
CID 91877321
3-(2-bromo-4-cyanophenyl)sulfanylbutanoic acid
CID 82804886

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid?
The IUPAC name of 4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid (CID 82008402) is 4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid is N#Cc1ccc(Sc2ccc(C(=O)O)cc2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid?
The InChIKey is ICXHIGIWFGXHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrNO2S/c15-12-7-9(8-16)1-6-13(12)19-11-4-2-10(3-5-11)14(17)18/h1-7H,(H,17,18).
What are the key properties of 4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid?
4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid has a molecular weight of 334.19 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid is sourced from PubChem (CID 82008402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).