sodium 5,8-dimethylnaphthalene-1-sulfonate

C12H11NaO3S — CID 101324170

IUPACsodium 5,8-dimethylnaphthalene-1-sulfonate
SMILESCc1ccc(C)c2c(S(=O)(=O)[O-])cccc12.[Na+]
InChIInChI=1S/C12H12O3S.Na/c1-8-6-7-9(2)12-10(8)4-3-5-11(12)16(13,14)15;/h3-7H,1-2H3,(H,13,14,15);/q;+1/p-1
InChIKeyACXWYCXAKARQGU-UHFFFAOYSA-M
MW258.27 g/mol
LogP-0.64
Rot. Bonds1

About sodium 5,8-dimethylnaphthalene-1-sulfonate

sodium 5,8-dimethylnaphthalene-1-sulfonate (PubChem CID 101324170) has the molecular formula C12H11NaO3S and a molecular weight of 258.27 g/mol. Its IUPAC name is sodium 5,8-dimethylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 5,8-dimethylnaphthalene-1-sulfonate
PubChem CID101324170
Molecular FormulaC12H11NaO3S
Molecular Weight258.27 g/mol
Exact Mass258.03
IUPAC Namesodium 5,8-dimethylnaphthalene-1-sulfonate
SMILESCc1ccc(C)c2c(S(=O)(=O)[O-])cccc12.[Na+]
InChIInChI=1S/C12H12O3S.Na/c1-8-6-7-9(2)12-10(8)4-3-5-11(12)16(13,14)15;/h3-7H,1-2H3,(H,13,14,15);/q;+1/p-1
InChIKeyACXWYCXAKARQGU-UHFFFAOYSA-M
XLogP-0.64
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.64
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

sodium 8-methylnaphthalene-1-sulfonate
CID 101315117
4,5-dimethylnaphthalene-1-sulfonate
CID 54458023
calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270
3,5-dimethylnaphthalene-1-sulfonate;ethane
CID 54368356
dipotassium;2-methylnaphthalene-1,5-disulfonate
CID 20739196
bis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate
CID 139146077
sodium 4,5,7-trimethylnaphthalene-1-sulfonate
CID 23547332
8-ethyl-5-methylnaphthalene-1-sulfonic acid
CID 168755774
1-tert-butyl-5-methylnaphthalene-2-sulfonate
CID 58844008
dilithium;3-methylnaphthalene-1,5-disulfonate
CID 140636726
3-methylnaphthalene-1,5-disulfonate
CID 58611257
sodium;2-ethenyl-3-methylbenzenesulfonate;hydrate
CID 141296365

Frequently Asked Questions

What is the IUPAC name of sodium 5,8-dimethylnaphthalene-1-sulfonate?
The IUPAC name of sodium 5,8-dimethylnaphthalene-1-sulfonate (CID 101324170) is sodium 5,8-dimethylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium 5,8-dimethylnaphthalene-1-sulfonate?
The canonical SMILES for sodium 5,8-dimethylnaphthalene-1-sulfonate is Cc1ccc(C)c2c(S(=O)(=O)[O-])cccc12.[Na+].
What is the InChIKey of sodium 5,8-dimethylnaphthalene-1-sulfonate?
The InChIKey is ACXWYCXAKARQGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12O3S.Na/c1-8-6-7-9(2)12-10(8)4-3-5-11(12)16(13,14)15;/h3-7H,1-2H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 5,8-dimethylnaphthalene-1-sulfonate?
sodium 5,8-dimethylnaphthalene-1-sulfonate has a molecular weight of 258.27 g/mol, XLogP of -0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5,8-dimethylnaphthalene-1-sulfonate is sourced from PubChem (CID 101324170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).