4,5-dimethylnaphthalene-1-sulfonate

C12H11O3S- — CID 54458023

IUPAC4,5-dimethylnaphthalene-1-sulfonate
SMILESCc1cccc2c(S(=O)(=O)[O-])ccc(C)c12
InChIInChI=1S/C12H12O3S/c1-8-4-3-5-10-11(16(13,14)15)7-6-9(2)12(8)10/h3-7H,1-2H3,(H,13,14,15)/p-1
InChIKeyWZOVBOAFSJRWMX-UHFFFAOYSA-M
MW235.28 g/mol
LogP2.36
Rot. Bonds1

About 4,5-dimethylnaphthalene-1-sulfonate

4,5-dimethylnaphthalene-1-sulfonate (PubChem CID 54458023) has the molecular formula C12H11O3S- and a molecular weight of 235.28 g/mol. Its IUPAC name is 4,5-dimethylnaphthalene-1-sulfonate.

Molecular Properties

Compound Name4,5-dimethylnaphthalene-1-sulfonate
PubChem CID54458023
Molecular FormulaC12H11O3S-
Molecular Weight235.28 g/mol
Exact Mass235.04
IUPAC Name4,5-dimethylnaphthalene-1-sulfonate
SMILESCc1cccc2c(S(=O)(=O)[O-])ccc(C)c12
InChIInChI=1S/C12H12O3S/c1-8-4-3-5-10-11(16(13,14)15)7-6-9(2)12(8)10/h3-7H,1-2H3,(H,13,14,15)/p-1
InChIKeyWZOVBOAFSJRWMX-UHFFFAOYSA-M
XLogP2.36
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.36
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 5,8-dimethylnaphthalene-1-sulfonate
CID 101324170
calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270
sodium 4,5,7-trimethylnaphthalene-1-sulfonate
CID 23547332
sodium 8-methylnaphthalene-1-sulfonate
CID 101315117
3,5-dimethylnaphthalene-1-sulfonate;ethane
CID 54368356
dipotassium;2-methylnaphthalene-1,5-disulfonate
CID 20739196
1-tert-butyl-5-methylnaphthalene-2-sulfonate
CID 58844008
bis((3-azaniumyl-4-methylphenyl)azanium);bis(naphthalene-1,5-disulfonate);hexahydrate
CID 139146077
sodium 4-amino-5-hydroxynaphthalene-1-sulfonate
CID 165020486
dilithium;3-methylnaphthalene-1,5-disulfonate
CID 140636726
3-methylnaphthalene-1,5-disulfonate
CID 58611257
2,6-dimethylbenzenesulfonate
CID 3015432

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylnaphthalene-1-sulfonate?
The IUPAC name of 4,5-dimethylnaphthalene-1-sulfonate (CID 54458023) is 4,5-dimethylnaphthalene-1-sulfonate.
What is the SMILES notation for 4,5-dimethylnaphthalene-1-sulfonate?
The canonical SMILES for 4,5-dimethylnaphthalene-1-sulfonate is Cc1cccc2c(S(=O)(=O)[O-])ccc(C)c12.
What is the InChIKey of 4,5-dimethylnaphthalene-1-sulfonate?
The InChIKey is WZOVBOAFSJRWMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12O3S/c1-8-4-3-5-10-11(16(13,14)15)7-6-9(2)12(8)10/h3-7H,1-2H3,(H,13,14,15)/p-1.
What are the key properties of 4,5-dimethylnaphthalene-1-sulfonate?
4,5-dimethylnaphthalene-1-sulfonate has a molecular weight of 235.28 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylnaphthalene-1-sulfonate is sourced from PubChem (CID 54458023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).