3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid

C14H11NO4S — CID 115542640

IUPAC3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid
SMILESCc1ccccc1Sc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H11NO4S/c1-9-5-2-3-7-11(9)20-12-8-4-6-10(14(16)17)13(12)15(18)19/h2-8H,1H3,(H,16,17)
InChIKeySESQHXHDEUTVKX-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.75
Rot. Bonds4

About 3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid

3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid (PubChem CID 115542640) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid
PubChem CID115542640
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid
SMILESCc1ccccc1Sc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H11NO4S/c1-9-5-2-3-7-11(9)20-12-8-4-6-10(14(16)17)13(12)15(18)19/h2-8H,1H3,(H,16,17)
InChIKeySESQHXHDEUTVKX-UHFFFAOYSA-N
XLogP3.75
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.75
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'}

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Related Compounds

2-(2-methyl-5-nitrophenyl)sulfanylbenzoic acid
CID 46867676
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 115542662
3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrobenzoic acid
CID 113332130
3-benzylsulfanyl-2-nitrobenzoic acid
CID 115542611
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086
3-(3-chlorophenyl)sulfanyl-2-nitrobenzoic acid
CID 115542653
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitrobenzoic acid
CID 104602705
3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid
CID 107191553
5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid
CID 104835522
3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid
CID 115542669
2-(5-chloro-2-methyl-4-nitrophenyl)sulfanylbenzoic acid
CID 115555496
2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid
CID 170788133

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid?
The IUPAC name of 3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid (CID 115542640) is 3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid.
What is the SMILES notation for 3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid?
The canonical SMILES for 3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid is Cc1ccccc1Sc1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid?
The InChIKey is SESQHXHDEUTVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c1-9-5-2-3-7-11(9)20-12-8-4-6-10(14(16)17)13(12)15(18)19/h2-8H,1H3,(H,16,17).
What are the key properties of 3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid?
3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid has a molecular weight of 289.31 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid is sourced from PubChem (CID 115542640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).