2-hydroxy-6-(2-phenylsulfanylethoxycarbonylamino)benzoic acid

C16H15NO5S — CID 19000796

IUPAC2-hydroxy-6-(2-phenylsulfanylethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1cccc(O)c1C(=O)O)OCCSc1ccccc1
InChIInChI=1S/C16H15NO5S/c18-13-8-4-7-12(14(13)15(19)20)17-16(21)22-9-10-23-11-5-2-1-3-6-11/h1-8,18H,9-10H2,(H,17,21)(H,19,20)
InChIKeyAASXNDDXPARNFR-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.43
Rot. Bonds6

About 2-hydroxy-6-(2-phenylsulfanylethoxycarbonylamino)benzoic acid

2-hydroxy-6-(2-phenylsulfanylethoxycarbonylamino)benzoic acid (PubChem CID 19000796) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-hydroxy-6-(2-phenylsulfanylethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-6-(2-phenylsulfanylethoxycarbonylamino)benzoic acid
PubChem CID19000796
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name2-hydroxy-6-(2-phenylsulfanylethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1cccc(O)c1C(=O)O)OCCSc1ccccc1
InChIInChI=1S/C16H15NO5S/c18-13-8-4-7-12(14(13)15(19)20)17-16(21)22-9-10-23-11-5-2-1-3-6-11/h1-8,18H,9-10H2,(H,17,21)(H,19,20)
InChIKeyAASXNDDXPARNFR-UHFFFAOYSA-N
XLogP3.43
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenylsulfanylethyl hydrogen carbonate
CID 54537895
2-ethyl-6-(propoxycarbonylamino)benzoic acid
CID 19845860
2-hydroxy-6-(oxolan-2-ylmethoxycarbonylamino)benzoic acid
CID 19000939
2-(butoxycarbonylamino)-6-propylbenzoic acid
CID 19845692
methyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate
CID 139715263
2-(butoxycarbonylamino)-6-butylbenzoic acid
CID 19845684
2-anilino-6-hydroxybenzoic acid
CID 154369183
N-(2-hydroxyphenyl)-2-phenylsulfanylacetamide
CID 893908
2-hydroxy-6-(octan-2-yloxycarbonylamino)benzoic acid
CID 19000976
benzyl N-(2-fluoro-3-hydroxyphenyl)carbamate
CID 125116618
2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate
CID 58663822
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-fluorobenzoic acid
CID 46737340

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-(2-phenylsulfanylethoxycarbonylamino)benzoic acid?
The IUPAC name of 2-hydroxy-6-(2-phenylsulfanylethoxycarbonylamino)benzoic acid (CID 19000796) is 2-hydroxy-6-(2-phenylsulfanylethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 2-hydroxy-6-(2-phenylsulfanylethoxycarbonylamino)benzoic acid?
The canonical SMILES for 2-hydroxy-6-(2-phenylsulfanylethoxycarbonylamino)benzoic acid is O=C(Nc1cccc(O)c1C(=O)O)OCCSc1ccccc1.
What is the InChIKey of 2-hydroxy-6-(2-phenylsulfanylethoxycarbonylamino)benzoic acid?
The InChIKey is AASXNDDXPARNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c18-13-8-4-7-12(14(13)15(19)20)17-16(21)22-9-10-23-11-5-2-1-3-6-11/h1-8,18H,9-10H2,(H,17,21)(H,19,20).
What are the key properties of 2-hydroxy-6-(2-phenylsulfanylethoxycarbonylamino)benzoic acid?
2-hydroxy-6-(2-phenylsulfanylethoxycarbonylamino)benzoic acid has a molecular weight of 333.37 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-(2-phenylsulfanylethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 19000796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).