3-benzylsulfanyl-2-nitrobenzoic acid

C14H11NO4S — CID 115542611

IUPAC3-benzylsulfanyl-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(SCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H11NO4S/c16-14(17)11-7-4-8-12(13(11)15(18)19)20-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)
InChIKeyLGHIMMPVCRZGOE-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.59
Rot. Bonds5

About 3-benzylsulfanyl-2-nitrobenzoic acid

3-benzylsulfanyl-2-nitrobenzoic acid (PubChem CID 115542611) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-benzylsulfanyl-2-nitrobenzoic acid
PubChem CID115542611
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name3-benzylsulfanyl-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(SCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H11NO4S/c16-14(17)11-7-4-8-12(13(11)15(18)19)20-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)
InChIKeyLGHIMMPVCRZGOE-UHFFFAOYSA-N
XLogP3.59
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-benzylsulfanyl-2-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-benzylsulfanyl-4-methyl-3-nitrobenzoic acid
CID 172685097
1-benzylsulfanyl-2-nitro-3-(trifluoromethoxy)benzene
CID 164862165
3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid
CID 115542640
3-benzylsulfanyl-2-benzylsulfanyloxybenzoic acid
CID 70617030
2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid
CID 43519862
2-amino-3-benzylsulfanylbenzamide
CID 113333393
2-benzylsulfanyl-6-ethylbenzoic acid
CID 174351010
1-(2-benzylsulfanylphenyl)propan-1-one
CID 112677640
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid
CID 115542653
1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene
CID 141445508

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-nitrobenzoic acid?
The IUPAC name of 3-benzylsulfanyl-2-nitrobenzoic acid (CID 115542611) is 3-benzylsulfanyl-2-nitrobenzoic acid.
What is the SMILES notation for 3-benzylsulfanyl-2-nitrobenzoic acid?
The canonical SMILES for 3-benzylsulfanyl-2-nitrobenzoic acid is O=C(O)c1cccc(SCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 3-benzylsulfanyl-2-nitrobenzoic acid?
The InChIKey is LGHIMMPVCRZGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c16-14(17)11-7-4-8-12(13(11)15(18)19)20-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17).
What are the key properties of 3-benzylsulfanyl-2-nitrobenzoic acid?
3-benzylsulfanyl-2-nitrobenzoic acid has a molecular weight of 289.31 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2-nitrobenzoic acid is sourced from PubChem (CID 115542611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).