4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid

C13H10ClNO2S — CID 91879983

IUPAC4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid
SMILESNc1ccc(Sc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C13H10ClNO2S/c14-11-7-10(5-6-12(11)15)18-9-3-1-8(2-4-9)13(16)17/h1-7H,15H2,(H,16,17)
InChIKeySLGOUTYQHVUOAM-UHFFFAOYSA-N
MW279.75 g/mol
LogP3.77
Rot. Bonds3

About 4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid

4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid (PubChem CID 91879983) has the molecular formula C13H10ClNO2S and a molecular weight of 279.75 g/mol. Its IUPAC name is 4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid
PubChem CID91879983
Molecular FormulaC13H10ClNO2S
Molecular Weight279.75 g/mol
Exact Mass279.01
IUPAC Name4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid
SMILESNc1ccc(Sc2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C13H10ClNO2S/c14-11-7-10(5-6-12(11)15)18-9-3-1-8(2-4-9)13(16)17/h1-7H,15H2,(H,16,17)
InChIKeySLGOUTYQHVUOAM-UHFFFAOYSA-N
XLogP3.77
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 53.77
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)sulfanyl-N,N-dimethylbenzamide
CID 57327360
4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid
CID 79149177
2-amino-5-(4-amino-3-carboxyphenyl)sulfanylbenzoic acid
CID 22061775
3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452056
4-(2-chloro-4-hydroxyphenyl)sulfanylbenzoic acid
CID 91879639
4-(4-amino-3-chlorophenyl)sulfanylbenzonitrile
CID 91667901
4-(3,4-dibromophenyl)sulfanylbenzoic acid
CID 91877321
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687
3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid
CID 134319397
2-chloro-4-(4-hydroxyphenyl)sulfanylbenzoic acid
CID 91879664
2-amino-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91879941
4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid
CID 14177975

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid?
The IUPAC name of 4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid (CID 91879983) is 4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid?
The canonical SMILES for 4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid is Nc1ccc(Sc2ccc(C(=O)O)cc2)cc1Cl.
What is the InChIKey of 4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid?
The InChIKey is SLGOUTYQHVUOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2S/c14-11-7-10(5-6-12(11)15)18-9-3-1-8(2-4-9)13(16)17/h1-7H,15H2,(H,16,17).
What are the key properties of 4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid?
4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid has a molecular weight of 279.75 g/mol, XLogP of 3.77, 3 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)sulfanylbenzoic acid is sourced from PubChem (CID 91879983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).