3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid

C14H10BrNO4S — CID 102765714

IUPAC3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C14H10BrNO4S/c15-13-7-9(14(17)18)1-2-10(13)8-21-12-5-3-11(4-6-12)16(19)20/h1-7H,8H2,(H,17,18)
InChIKeyBNMDUHVQKAVIKV-UHFFFAOYSA-N
MW368.21 g/mol
LogP4.35
Rot. Bonds5

About 3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid

3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid (PubChem CID 102765714) has the molecular formula C14H10BrNO4S and a molecular weight of 368.21 g/mol. Its IUPAC name is 3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid
PubChem CID102765714
Molecular FormulaC14H10BrNO4S
Molecular Weight368.21 g/mol
Exact Mass366.95
IUPAC Name3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C14H10BrNO4S/c15-13-7-9(14(17)18)1-2-10(13)8-21-12-5-3-11(4-6-12)16(19)20/h1-7H,8H2,(H,17,18)
InChIKeyBNMDUHVQKAVIKV-UHFFFAOYSA-N
XLogP4.35
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102765703
5-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943003
5-[(4-nitrophenyl)sulfanylmethyl]furan-3-carboxylic acid
CID 62269040
3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765931
2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid
CID 60791994
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765914
5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20990292
1-bromo-4-methoxy-2-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 65325750
3-[(4-bromo-2-nitrophenyl)methylsulfanyl]benzoic acid
CID 114380692
3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 102765830
4-[(4-amino-2-bromophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765952
3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765667

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid (CID 102765714) is 3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2ccc([N+](=O)[O-])cc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid?
The InChIKey is BNMDUHVQKAVIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO4S/c15-13-7-9(14(17)18)1-2-10(13)8-21-12-5-3-11(4-6-12)16(19)20/h1-7H,8H2,(H,17,18).
What are the key properties of 3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid?
3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid has a molecular weight of 368.21 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 102765714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).