4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid

C15H13NO4S — CID 91880001

IUPAC4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid
SMILESNc1ccc(Sc2ccc(C(=O)O)cc2CC(=O)O)cc1
InChIInChI=1S/C15H13NO4S/c16-11-2-4-12(5-3-11)21-13-6-1-9(15(19)20)7-10(13)8-14(17)18/h1-7H,8,16H2,(H,17,18)(H,19,20)
InChIKeyWDHPDUGOGILQNF-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.75
Rot. Bonds5

About 4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid

4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid (PubChem CID 91880001) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid
PubChem CID91880001
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid
SMILESNc1ccc(Sc2ccc(C(=O)O)cc2CC(=O)O)cc1
InChIInChI=1S/C15H13NO4S/c16-11-2-4-12(5-3-11)21-13-6-1-9(15(19)20)7-10(13)8-14(17)18/h1-7H,8,16H2,(H,17,18)(H,19,20)
InChIKeyWDHPDUGOGILQNF-UHFFFAOYSA-N
XLogP2.75
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid
CID 91879688
3-amino-4-(4-aminophenyl)sulfanylbenzoic acid
CID 91880002
4-(4-aminophenyl)sulfanylbenzene-1,3-dicarboxylic acid
CID 91879999
2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid
CID 91878314
2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91880029
4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid
CID 91878674
3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid
CID 134319397
4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid
CID 91879996
2-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]acetic acid
CID 12957639
3-amino-4-phenylsulfanylbenzoic acid
CID 12590364
4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid
CID 91878665
4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid
CID 91878667

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid?
The IUPAC name of 4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid (CID 91880001) is 4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid.
What is the SMILES notation for 4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid?
The canonical SMILES for 4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid is Nc1ccc(Sc2ccc(C(=O)O)cc2CC(=O)O)cc1.
What is the InChIKey of 4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid?
The InChIKey is WDHPDUGOGILQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c16-11-2-4-12(5-3-11)21-13-6-1-9(15(19)20)7-10(13)8-14(17)18/h1-7H,8,16H2,(H,17,18)(H,19,20).
What are the key properties of 4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid?
4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid has a molecular weight of 303.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)sulfanyl-3-(carboxymethyl)benzoic acid is sourced from PubChem (CID 91880001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).