4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid

C14H12ClNO2S — CID 79149177

IUPAC4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid
SMILESNc1ccc(SCc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C14H12ClNO2S/c15-12-7-11(5-6-13(12)16)19-8-9-1-3-10(4-2-9)14(17)18/h1-7H,8,16H2,(H,17,18)
InChIKeyNPOLQATWAVDXRU-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.91
Rot. Bonds4

About 4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid

4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid (PubChem CID 79149177) has the molecular formula C14H12ClNO2S and a molecular weight of 293.78 g/mol. Its IUPAC name is 4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid
PubChem CID79149177
Molecular FormulaC14H12ClNO2S
Molecular Weight293.78 g/mol
Exact Mass293.03
IUPAC Name4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid
SMILESNc1ccc(SCc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C14H12ClNO2S/c15-12-7-11(5-6-13(12)16)19-8-9-1-3-10(4-2-9)14(17)18/h1-7H,8,16H2,(H,17,18)
InChIKeyNPOLQATWAVDXRU-UHFFFAOYSA-N
XLogP3.91
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid
CID 91879983
3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452056
4-[(2-amino-6-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61318430
1-[2-amino-5-[(4-chlorophenyl)methylsulfanyl]phenyl]ethanone
CID 114790216
4-[(4-formylphenyl)sulfanylmethyl]benzoic acid
CID 113384661
5-[(4-amino-3-chlorophenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116630110
N-[2-(4-amino-3-chlorophenyl)sulfanylacetyl]benzamide
CID 79130535
5-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-3-carboxylic acid
CID 79148453
2-(4-amino-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide
CID 79150403
methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 43236065
4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline
CID 79706788
2-chloro-4-(pyrimidin-2-ylmethylsulfanyl)aniline
CID 79150325

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid (CID 79149177) is 4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid is Nc1ccc(SCc2ccc(C(=O)O)cc2)cc1Cl.
What is the InChIKey of 4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid?
The InChIKey is NPOLQATWAVDXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S/c15-12-7-11(5-6-13(12)16)19-8-9-1-3-10(4-2-9)14(17)18/h1-7H,8,16H2,(H,17,18).
What are the key properties of 4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid?
4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid has a molecular weight of 293.78 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 79149177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).