3-methylnaphthalene-1-sulfonate

C11H9O3S- — CID 59366561

IUPAC3-methylnaphthalene-1-sulfonate
SMILESCc1cc(S(=O)(=O)[O-])c2ccccc2c1
InChIInChI=1S/C11H10O3S/c1-8-6-9-4-2-3-5-10(9)11(7-8)15(12,13)14/h2-7H,1H3,(H,12,13,14)/p-1
InChIKeyLOKIHIVOAUQJNI-UHFFFAOYSA-M
MW221.26 g/mol
LogP2.05
Rot. Bonds1

About 3-methylnaphthalene-1-sulfonate

3-methylnaphthalene-1-sulfonate (PubChem CID 59366561) has the molecular formula C11H9O3S- and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-methylnaphthalene-1-sulfonate.

Molecular Properties

Compound Name3-methylnaphthalene-1-sulfonate
PubChem CID59366561
Molecular FormulaC11H9O3S-
Molecular Weight221.26 g/mol
Exact Mass221.03
IUPAC Name3-methylnaphthalene-1-sulfonate
SMILESCc1cc(S(=O)(=O)[O-])c2ccccc2c1
InChIInChI=1S/C11H10O3S/c1-8-6-9-4-2-3-5-10(9)11(7-8)15(12,13)14/h2-7H,1H3,(H,12,13,14)/p-1
InChIKeyLOKIHIVOAUQJNI-UHFFFAOYSA-M
XLogP2.05
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dilithium;3-methylnaphthalene-1,5-disulfonate
CID 140636726
3-methylnaphthalene-1,5-disulfonate
CID 58611257
3,5-dimethylnaphthalene-1-sulfonate;ethane
CID 54368356
potassium 1-methylnaphthalene-2-sulfonate
CID 101317089
calcium bis(3-decylnaphthalene-1-sulfonate)
CID 101317390
potassium 3,4-dibutylnaphthalene-2-sulfonate
CID 101323901
dipotassium;2,5-dimethylbenzene-1,3-disulfonate
CID 102504104
disodium;anthracene-1,5-disulfonate
CID 87786614
sodium 7-methylnaphthalene-1-sulfonate
CID 101315116
calcium bis(3,5-dimethylnaphthalene-2-sulfonate)
CID 101325211
potassium 1,3-dimethylnaphthalene-2-sulfonate
CID 23717173
aluminum tris(2,3-dimethylnaphthalene-1-sulfonate)
CID 102601473

Frequently Asked Questions

What is the IUPAC name of 3-methylnaphthalene-1-sulfonate?
The IUPAC name of 3-methylnaphthalene-1-sulfonate (CID 59366561) is 3-methylnaphthalene-1-sulfonate.
What is the SMILES notation for 3-methylnaphthalene-1-sulfonate?
The canonical SMILES for 3-methylnaphthalene-1-sulfonate is Cc1cc(S(=O)(=O)[O-])c2ccccc2c1.
What is the InChIKey of 3-methylnaphthalene-1-sulfonate?
The InChIKey is LOKIHIVOAUQJNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10O3S/c1-8-6-9-4-2-3-5-10(9)11(7-8)15(12,13)14/h2-7H,1H3,(H,12,13,14)/p-1.
What are the key properties of 3-methylnaphthalene-1-sulfonate?
3-methylnaphthalene-1-sulfonate has a molecular weight of 221.26 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylnaphthalene-1-sulfonate is sourced from PubChem (CID 59366561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).