4-methyl-2-(3-nitrophenyl)benzenesulfonate

C13H10NO5S- — CID 21289275

IUPAC4-methyl-2-(3-nitrophenyl)benzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])c(-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H11NO5S/c1-9-5-6-13(20(17,18)19)12(7-9)10-3-2-4-11(8-10)14(15)16/h2-8H,1H3,(H,17,18,19)/p-1
InChIKeyYEUDUOAEQPSIRO-UHFFFAOYSA-M
MW292.29 g/mol
LogP2.47
Rot. Bonds3

About 4-methyl-2-(3-nitrophenyl)benzenesulfonate

4-methyl-2-(3-nitrophenyl)benzenesulfonate (PubChem CID 21289275) has the molecular formula C13H10NO5S- and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-methyl-2-(3-nitrophenyl)benzenesulfonate.

Molecular Properties

Compound Name4-methyl-2-(3-nitrophenyl)benzenesulfonate
PubChem CID21289275
Molecular FormulaC13H10NO5S-
Molecular Weight292.29 g/mol
Exact Mass292.03
IUPAC Name4-methyl-2-(3-nitrophenyl)benzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])c(-c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H11NO5S/c1-9-5-6-13(20(17,18)19)12(7-9)10-3-2-4-11(8-10)14(15)16/h2-8H,1H3,(H,17,18,19)/p-1
InChIKeyYEUDUOAEQPSIRO-UHFFFAOYSA-M
XLogP2.47
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-(3-nitrophenyl)benzoic acid
CID 53226333
1-methyl-3-nitrobenzene
CID 7422
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430
sodium 2-methyl-4-nitrobenzenesulfonate
CID 517339
azanium 2-methyl-4-nitrobenzenesulfonate
CID 163648407
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole
CID 135062809
4-fluoro-2-methyl-1-(3-nitrophenyl)benzene
CID 57155248
silver 3-nitrobenzenesulfonate
CID 139842266
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-nitrophenyl)benzenesulfonate?
The IUPAC name of 4-methyl-2-(3-nitrophenyl)benzenesulfonate (CID 21289275) is 4-methyl-2-(3-nitrophenyl)benzenesulfonate.
What is the SMILES notation for 4-methyl-2-(3-nitrophenyl)benzenesulfonate?
The canonical SMILES for 4-methyl-2-(3-nitrophenyl)benzenesulfonate is Cc1ccc(S(=O)(=O)[O-])c(-c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-methyl-2-(3-nitrophenyl)benzenesulfonate?
The InChIKey is YEUDUOAEQPSIRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11NO5S/c1-9-5-6-13(20(17,18)19)12(7-9)10-3-2-4-11(8-10)14(15)16/h2-8H,1H3,(H,17,18,19)/p-1.
What are the key properties of 4-methyl-2-(3-nitrophenyl)benzenesulfonate?
4-methyl-2-(3-nitrophenyl)benzenesulfonate has a molecular weight of 292.29 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-nitrophenyl)benzenesulfonate is sourced from PubChem (CID 21289275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).