sodium 7-methylnaphthalene-1-sulfonate

C11H9NaO3S — CID 101315116

IUPACsodium 7-methylnaphthalene-1-sulfonate
SMILESCc1ccc2cccc(S(=O)(=O)[O-])c2c1.[Na+]
InChIInChI=1S/C11H10O3S.Na/c1-8-5-6-9-3-2-4-11(10(9)7-8)15(12,13)14;/h2-7H,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyZVQTWAMAYNLZAJ-UHFFFAOYSA-M
MW244.25 g/mol
LogP-0.94
Rot. Bonds1

About sodium 7-methylnaphthalene-1-sulfonate

sodium 7-methylnaphthalene-1-sulfonate (PubChem CID 101315116) has the molecular formula C11H9NaO3S and a molecular weight of 244.25 g/mol. Its IUPAC name is sodium 7-methylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 7-methylnaphthalene-1-sulfonate
PubChem CID101315116
Molecular FormulaC11H9NaO3S
Molecular Weight244.25 g/mol
Exact Mass244.02
IUPAC Namesodium 7-methylnaphthalene-1-sulfonate
SMILESCc1ccc2cccc(S(=O)(=O)[O-])c2c1.[Na+]
InChIInChI=1S/C11H10O3S.Na/c1-8-5-6-9-3-2-4-11(10(9)7-8)15(12,13)14;/h2-7H,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyZVQTWAMAYNLZAJ-UHFFFAOYSA-M
XLogP-0.94
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-0.94
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

disodium;anthracene-1,5-disulfonate
CID 87786614
disodium;7-methylnaphthalene-1,3-disulfonate
CID 20739188
sodium 7-(hydroxymethyl)naphthalene-1-sulfonate
CID 101204788
potassium 7-ethylnaphthalene-1-sulfonate
CID 101317098
dilithium;3-methylnaphthalene-1,5-disulfonate
CID 140636726
3-methylnaphthalene-1,5-disulfonate
CID 58611257
sodium 7-tetradecylnaphthalene-1-sulfonate
CID 101317075
1-ethyl-7-methylnaphthalene
CID 12778771
disodium;naphthalene-1,6-disulfonate
CID 45358177
disodium;2-(4-methylphenyl)benzene-1,3-disulfonate
CID 172862154
ethane;1-ethyl-7-methylnaphthalene
CID 91014752
sodium;formamide;naphthalene-1-sulfonate
CID 159698402

Frequently Asked Questions

What is the IUPAC name of sodium 7-methylnaphthalene-1-sulfonate?
The IUPAC name of sodium 7-methylnaphthalene-1-sulfonate (CID 101315116) is sodium 7-methylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium 7-methylnaphthalene-1-sulfonate?
The canonical SMILES for sodium 7-methylnaphthalene-1-sulfonate is Cc1ccc2cccc(S(=O)(=O)[O-])c2c1.[Na+].
What is the InChIKey of sodium 7-methylnaphthalene-1-sulfonate?
The InChIKey is ZVQTWAMAYNLZAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10O3S.Na/c1-8-5-6-9-3-2-4-11(10(9)7-8)15(12,13)14;/h2-7H,1H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 7-methylnaphthalene-1-sulfonate?
sodium 7-methylnaphthalene-1-sulfonate has a molecular weight of 244.25 g/mol, XLogP of -0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-methylnaphthalene-1-sulfonate is sourced from PubChem (CID 101315116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).