sodium 7-(4-methylanilino)naphthalene-2-sulfonate

C17H14NNaO3S — CID 101140046

IUPACsodium 7-(4-methylanilino)naphthalene-2-sulfonate
SMILESCc1ccc(Nc2ccc3ccc(S(=O)(=O)[O-])cc3c2)cc1.[Na+]
InChIInChI=1S/C17H15NO3S.Na/c1-12-2-6-15(7-3-12)18-16-8-4-13-5-9-17(22(19,20)21)11-14(13)10-16;/h2-11,18H,1H3,(H,19,20,21);/q;+1/p-1
InChIKeyULNUXOURBFWYET-UHFFFAOYSA-M
MW335.36 g/mol
LogP0.80
Rot. Bonds3

About sodium 7-(4-methylanilino)naphthalene-2-sulfonate

sodium 7-(4-methylanilino)naphthalene-2-sulfonate (PubChem CID 101140046) has the molecular formula C17H14NNaO3S and a molecular weight of 335.36 g/mol. Its IUPAC name is sodium 7-(4-methylanilino)naphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 7-(4-methylanilino)naphthalene-2-sulfonate
PubChem CID101140046
Molecular FormulaC17H14NNaO3S
Molecular Weight335.36 g/mol
Exact Mass335.06
IUPAC Namesodium 7-(4-methylanilino)naphthalene-2-sulfonate
SMILESCc1ccc(Nc2ccc3ccc(S(=O)(=O)[O-])cc3c2)cc1.[Na+]
InChIInChI=1S/C17H15NO3S.Na/c1-12-2-6-15(7-3-12)18-16-8-4-13-5-9-17(22(19,20)21)11-14(13)10-16;/h2-11,18H,1H3,(H,19,20,21);/q;+1/p-1
InChIKeyULNUXOURBFWYET-UHFFFAOYSA-M
XLogP0.80
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 6-(4-methylanilino)naphthalene-2-sulfonate
CID 23681042
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 23712166
potassium 6,7-dimethylnaphthalene-2-sulfonate
CID 101323807
sodium 7-hydroxynaphthalene-2-sulfonate
CID 23667647
N-(7-fluoronaphthalen-2-yl)-4-methylbenzenesulfonamide
CID 132500915
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
4-methyl-N-(4-methylphenyl)aniline;naphthalene
CID 174486958

Frequently Asked Questions

What is the IUPAC name of sodium 7-(4-methylanilino)naphthalene-2-sulfonate?
The IUPAC name of sodium 7-(4-methylanilino)naphthalene-2-sulfonate (CID 101140046) is sodium 7-(4-methylanilino)naphthalene-2-sulfonate.
What is the SMILES notation for sodium 7-(4-methylanilino)naphthalene-2-sulfonate?
The canonical SMILES for sodium 7-(4-methylanilino)naphthalene-2-sulfonate is Cc1ccc(Nc2ccc3ccc(S(=O)(=O)[O-])cc3c2)cc1.[Na+].
What is the InChIKey of sodium 7-(4-methylanilino)naphthalene-2-sulfonate?
The InChIKey is ULNUXOURBFWYET-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15NO3S.Na/c1-12-2-6-15(7-3-12)18-16-8-4-13-5-9-17(22(19,20)21)11-14(13)10-16;/h2-11,18H,1H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 7-(4-methylanilino)naphthalene-2-sulfonate?
sodium 7-(4-methylanilino)naphthalene-2-sulfonate has a molecular weight of 335.36 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-(4-methylanilino)naphthalene-2-sulfonate is sourced from PubChem (CID 101140046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).