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

C15H13NO4S — CID 91878745

IUPAC3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
SMILESCOC(=O)c1ccc(Sc2ccc(C(=O)O)cc2N)cc1
InChIInChI=1S/C15H13NO4S/c1-20-15(19)9-2-5-11(6-3-9)21-13-7-4-10(14(17)18)8-12(13)16/h2-8H,16H2,1H3,(H,17,18)
InChIKeyYREHESXVENGPSA-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.90
Rot. Bonds4

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

3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid (PubChem CID 91878745) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
PubChem CID91878745
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
SMILESCOC(=O)c1ccc(Sc2ccc(C(=O)O)cc2N)cc1
InChIInChI=1S/C15H13NO4S/c1-20-15(19)9-2-5-11(6-3-9)21-13-7-4-10(14(17)18)8-12(13)16/h2-8H,16H2,1H3,(H,17,18)
InChIKeyYREHESXVENGPSA-UHFFFAOYSA-N
XLogP2.90
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate
CID 91879833
methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate
CID 91877532
3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878751
3-amino-4-(4-aminophenyl)sulfanylbenzoic acid
CID 91880002
3-amino-4-phenylsulfanylbenzoic acid
CID 12590364
methyl 4-(4-amino-2-hydroxyphenyl)sulfanylbenzoate
CID 91880110
5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877531
4-(4-iodo-2-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877880
methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate
CID 61307929
methyl 4-(4-hydroxy-2-methoxyphenyl)sulfanylbenzoate
CID 91879834
ethyl 3-amino-4-(4-iodophenyl)sulfanylbenzoate
CID 91878089
1-[3-amino-4-(4-chlorophenyl)sulfanylphenyl]ethanone
CID 82177453

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
The IUPAC name of 3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid (CID 91878745) is 3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid is COC(=O)c1ccc(Sc2ccc(C(=O)O)cc2N)cc1.
What is the InChIKey of 3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
The InChIKey is YREHESXVENGPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-20-15(19)9-2-5-11(6-3-9)21-13-7-4-10(14(17)18)8-12(13)16/h2-8H,16H2,1H3,(H,17,18).
What are the key properties of 3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid?
3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid has a molecular weight of 303.34 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 91878745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).