(3-nitrophenyl) 3,4-dimethylbenzenesulfonate

C14H13NO5S — CID 26947523

IUPAC(3-nitrophenyl) 3,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C14H13NO5S/c1-10-6-7-14(8-11(10)2)21(18,19)20-13-5-3-4-12(9-13)15(16)17/h3-9H,1-2H3
InChIKeyUNPSXFYJSFCRAH-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.98
Rot. Bonds4

About (3-nitrophenyl) 3,4-dimethylbenzenesulfonate

(3-nitrophenyl) 3,4-dimethylbenzenesulfonate (PubChem CID 26947523) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is (3-nitrophenyl) 3,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Name(3-nitrophenyl) 3,4-dimethylbenzenesulfonate
PubChem CID26947523
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name(3-nitrophenyl) 3,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C14H13NO5S/c1-10-6-7-14(8-11(10)2)21(18,19)20-13-5-3-4-12(9-13)15(16)17/h3-9H,1-2H3
InChIKeyUNPSXFYJSFCRAH-UHFFFAOYSA-N
XLogP2.98
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.98
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_1', 'substructure': 'N/A'}

Analyze (3-nitrophenyl) 3,4-dimethylbenzenesulfonate 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

(3-nitrophenyl) naphthalene-2-sulfonate
CID 26947503
(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561299
(3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate
CID 175521219
CID 162317820
CID 162317820
(3-nitrophenyl) 2,6-difluorobenzenesulfonate
CID 30325301
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
phenyl 2-methyl-5-nitrobenzenesulfonate
CID 2268936
(3-nitrophenyl) 5-bromo-2-methoxybenzenesulfonate
CID 26947556
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 3-nitrobenzenesulfonate
CID 87377213

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 3,4-dimethylbenzenesulfonate?
The IUPAC name of (3-nitrophenyl) 3,4-dimethylbenzenesulfonate (CID 26947523) is (3-nitrophenyl) 3,4-dimethylbenzenesulfonate.
What is the SMILES notation for (3-nitrophenyl) 3,4-dimethylbenzenesulfonate?
The canonical SMILES for (3-nitrophenyl) 3,4-dimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of (3-nitrophenyl) 3,4-dimethylbenzenesulfonate?
The InChIKey is UNPSXFYJSFCRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-10-6-7-14(8-11(10)2)21(18,19)20-13-5-3-4-12(9-13)15(16)17/h3-9H,1-2H3.
What are the key properties of (3-nitrophenyl) 3,4-dimethylbenzenesulfonate?
(3-nitrophenyl) 3,4-dimethylbenzenesulfonate has a molecular weight of 307.33 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 3,4-dimethylbenzenesulfonate is sourced from PubChem (CID 26947523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).