2-(4-methylphenyl)sulfanyl-3,5-dinitrobenzoic acid

C14H10N2O6S — CID 3399098

IUPAC2-(4-methylphenyl)sulfanyl-3,5-dinitrobenzoic acid
SMILESCc1ccc(Sc2c(C(=O)O)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10N2O6S/c1-8-2-4-10(5-3-8)23-13-11(14(17)18)6-9(15(19)20)7-12(13)16(21)22/h2-7H,1H3,(H,17,18)
InChIKeyKLZDKCLJTPFCMB-UHFFFAOYSA-N
MW334.31 g/mol
LogP3.66
Rot. Bonds5

About 2-(4-methylphenyl)sulfanyl-3,5-dinitrobenzoic acid

2-(4-methylphenyl)sulfanyl-3,5-dinitrobenzoic acid (PubChem CID 3399098) has the molecular formula C14H10N2O6S and a molecular weight of 334.31 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-3,5-dinitrobenzoic acid
PubChem CID3399098
Molecular FormulaC14H10N2O6S
Molecular Weight334.31 g/mol
Exact Mass334.03
IUPAC Name2-(4-methylphenyl)sulfanyl-3,5-dinitrobenzoic acid
SMILESCc1ccc(Sc2c(C(=O)O)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10N2O6S/c1-8-2-4-10(5-3-8)23-13-11(14(17)18)6-9(15(19)20)7-12(13)16(21)22/h2-7H,1H3,(H,17,18)
InChIKeyKLZDKCLJTPFCMB-UHFFFAOYSA-N
XLogP3.66
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-methyl-3-(4-methylphenyl)sulfanyl-5-nitrobenzoic acid
CID 63539035
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2-bromo-3,5-dinitrobenzoic acid;ethane
CID 143639800
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid
CID 107191553
2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate
CID 7038048
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897
2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid
CID 170788133
5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid
CID 61382645
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-3,5-dinitrobenzoic acid?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-3,5-dinitrobenzoic acid (CID 3399098) is 2-(4-methylphenyl)sulfanyl-3,5-dinitrobenzoic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-3,5-dinitrobenzoic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-3,5-dinitrobenzoic acid is Cc1ccc(Sc2c(C(=O)O)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-3,5-dinitrobenzoic acid?
The InChIKey is KLZDKCLJTPFCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O6S/c1-8-2-4-10(5-3-8)23-13-11(14(17)18)6-9(15(19)20)7-12(13)16(21)22/h2-7H,1H3,(H,17,18).
What are the key properties of 2-(4-methylphenyl)sulfanyl-3,5-dinitrobenzoic acid?
2-(4-methylphenyl)sulfanyl-3,5-dinitrobenzoic acid has a molecular weight of 334.31 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-3,5-dinitrobenzoic acid is sourced from PubChem (CID 3399098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).