2-[2-(2-carboxyethyl)phenyl]sulfanyl-3-nitrobenzoic acid

C16H13NO6S — CID 50852656

IUPAC2-[2-(2-carboxyethyl)phenyl]sulfanyl-3-nitrobenzoic acid
SMILESO=C(O)CCc1ccccc1Sc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H13NO6S/c18-14(19)9-8-10-4-1-2-7-13(10)24-15-11(16(20)21)5-3-6-12(15)17(22)23/h1-7H,8-9H2,(H,18,19)(H,20,21)
InChIKeyVTMHZXZRCUDFSB-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.46
Rot. Bonds7

About 2-[2-(2-carboxyethyl)phenyl]sulfanyl-3-nitrobenzoic acid

2-[2-(2-carboxyethyl)phenyl]sulfanyl-3-nitrobenzoic acid (PubChem CID 50852656) has the molecular formula C16H13NO6S and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-[2-(2-carboxyethyl)phenyl]sulfanyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(2-carboxyethyl)phenyl]sulfanyl-3-nitrobenzoic acid
PubChem CID50852656
Molecular FormulaC16H13NO6S
Molecular Weight347.35 g/mol
Exact Mass347.05
IUPAC Name2-[2-(2-carboxyethyl)phenyl]sulfanyl-3-nitrobenzoic acid
SMILESO=C(O)CCc1ccccc1Sc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H13NO6S/c18-14(19)9-8-10-4-1-2-7-13(10)24-15-11(16(20)21)5-3-6-12(15)17(22)23/h1-7H,8-9H2,(H,18,19)(H,20,21)
InChIKeyVTMHZXZRCUDFSB-UHFFFAOYSA-N
XLogP3.46
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid
CID 610867
3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213
2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid
CID 107367819
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-nitrobenzoic acid
CID 115932586
methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
CID 169232729
2-(3-chlorophenyl)sulfanyl-3-nitrobenzoic acid
CID 115932593
2-[3-(2-nitrophenyl)propanoylamino]benzoic acid
CID 141007938
benzene;2-nitrobenzoic acid
CID 19891435
2-[(3-chloro-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
CID 115932605
2-[(3-bromo-2-pyridinyl)sulfanyl]-3-nitrobenzoic acid
CID 115932602
sodium;hydride;2-nitrobenzoic acid
CID 173210089
2-[2-(2-hydroxyethyl)phenyl]sulfanylbenzoic acid
CID 170908709

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carboxyethyl)phenyl]sulfanyl-3-nitrobenzoic acid?
The IUPAC name of 2-[2-(2-carboxyethyl)phenyl]sulfanyl-3-nitrobenzoic acid (CID 50852656) is 2-[2-(2-carboxyethyl)phenyl]sulfanyl-3-nitrobenzoic acid.
What is the SMILES notation for 2-[2-(2-carboxyethyl)phenyl]sulfanyl-3-nitrobenzoic acid?
The canonical SMILES for 2-[2-(2-carboxyethyl)phenyl]sulfanyl-3-nitrobenzoic acid is O=C(O)CCc1ccccc1Sc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(2-carboxyethyl)phenyl]sulfanyl-3-nitrobenzoic acid?
The InChIKey is VTMHZXZRCUDFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6S/c18-14(19)9-8-10-4-1-2-7-13(10)24-15-11(16(20)21)5-3-6-12(15)17(22)23/h1-7H,8-9H2,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(2-carboxyethyl)phenyl]sulfanyl-3-nitrobenzoic acid?
2-[2-(2-carboxyethyl)phenyl]sulfanyl-3-nitrobenzoic acid has a molecular weight of 347.35 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-carboxyethyl)phenyl]sulfanyl-3-nitrobenzoic acid is sourced from PubChem (CID 50852656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).