(4-methyl-2-nitrophenyl) naphthalene-2-sulfonate

C17H13NO5S — CID 26528430

IUPAC(4-methyl-2-nitrophenyl) naphthalene-2-sulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13NO5S/c1-12-6-9-17(16(10-12)18(19)20)23-24(21,22)15-8-7-13-4-2-3-5-14(13)11-15/h2-11H,1H3
InChIKeyLQHFHURBIMVPER-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.82
Rot. Bonds4

About (4-methyl-2-nitrophenyl) naphthalene-2-sulfonate

(4-methyl-2-nitrophenyl) naphthalene-2-sulfonate (PubChem CID 26528430) has the molecular formula C17H13NO5S and a molecular weight of 343.36 g/mol. Its IUPAC name is (4-methyl-2-nitrophenyl) naphthalene-2-sulfonate.

Molecular Properties

Compound Name(4-methyl-2-nitrophenyl) naphthalene-2-sulfonate
PubChem CID26528430
Molecular FormulaC17H13NO5S
Molecular Weight343.36 g/mol
Exact Mass343.05
IUPAC Name(4-methyl-2-nitrophenyl) naphthalene-2-sulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13NO5S/c1-12-6-9-17(16(10-12)18(19)20)23-24(21,22)15-8-7-13-4-2-3-5-14(13)11-15/h2-11H,1H3
InChIKeyLQHFHURBIMVPER-UHFFFAOYSA-N
XLogP3.82
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.82
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 (4-methyl-2-nitrophenyl) naphthalene-2-sulfonate 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

(4-methyl-2-nitrophenyl) 4-hydroxy-3,5-dimethylbenzenesulfonate
CID 10735666
(4-methyl-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26528473
(4-methyl-2-nitrophenyl) 5-bromothiophene-2-sulfonate
CID 26528488
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
(3-nitrophenyl) naphthalene-2-sulfonate
CID 26947503
(4-methyl-2-nitrophenyl) 5-bromo-2-fluorobenzenesulfonate
CID 60609679
(2-nitro-5-propan-2-ylphenyl) benzenesulfonate
CID 168729041
naphthalen-1-yl 4-fluoro-3-nitrobenzenesulfonate
CID 100820707
methyl 6-methylnaphthalene-2-sulfonate
CID 101111367
2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61311075
ethyl naphthalene-2-sulfonate;iron
CID 87451141
[4-methyl-2-[3-[2-(4-nitrophenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate
CID 87666959

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-nitrophenyl) naphthalene-2-sulfonate?
The IUPAC name of (4-methyl-2-nitrophenyl) naphthalene-2-sulfonate (CID 26528430) is (4-methyl-2-nitrophenyl) naphthalene-2-sulfonate.
What is the SMILES notation for (4-methyl-2-nitrophenyl) naphthalene-2-sulfonate?
The canonical SMILES for (4-methyl-2-nitrophenyl) naphthalene-2-sulfonate is Cc1ccc(OS(=O)(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methyl-2-nitrophenyl) naphthalene-2-sulfonate?
The InChIKey is LQHFHURBIMVPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5S/c1-12-6-9-17(16(10-12)18(19)20)23-24(21,22)15-8-7-13-4-2-3-5-14(13)11-15/h2-11H,1H3.
What are the key properties of (4-methyl-2-nitrophenyl) naphthalene-2-sulfonate?
(4-methyl-2-nitrophenyl) naphthalene-2-sulfonate has a molecular weight of 343.36 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-nitrophenyl) naphthalene-2-sulfonate is sourced from PubChem (CID 26528430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).