3,5-dimethylnaphthalene-1-sulfonic acid

C12H12O3S — CID 54368357

IUPAC3,5-dimethylnaphthalene-1-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2cccc(C)c2c1
InChIInChI=1S/C12H12O3S/c1-8-6-11-9(2)4-3-5-10(11)12(7-8)16(13,14)15/h3-7H,1-2H3,(H,13,14,15)
InChIKeyJSEVDNSYVLIYBZ-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.70
Rot. Bonds1

About 3,5-dimethylnaphthalene-1-sulfonic acid

3,5-dimethylnaphthalene-1-sulfonic acid (PubChem CID 54368357) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is 3,5-dimethylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3,5-dimethylnaphthalene-1-sulfonic acid
PubChem CID54368357
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name3,5-dimethylnaphthalene-1-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2cccc(C)c2c1
InChIInChI=1S/C12H12O3S/c1-8-6-11-9(2)4-3-5-10(11)12(7-8)16(13,14)15/h3-7H,1-2H3,(H,13,14,15)
InChIKeyJSEVDNSYVLIYBZ-UHFFFAOYSA-N
XLogP2.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylnaphthalene-1-sulfonic acid?
The IUPAC name of 3,5-dimethylnaphthalene-1-sulfonic acid (CID 54368357) is 3,5-dimethylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 3,5-dimethylnaphthalene-1-sulfonic acid?
The canonical SMILES for 3,5-dimethylnaphthalene-1-sulfonic acid is Cc1cc(S(=O)(=O)O)c2cccc(C)c2c1.
What is the InChIKey of 3,5-dimethylnaphthalene-1-sulfonic acid?
The InChIKey is JSEVDNSYVLIYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-8-6-11-9(2)4-3-5-10(11)12(7-8)16(13,14)15/h3-7H,1-2H3,(H,13,14,15).
What are the key properties of 3,5-dimethylnaphthalene-1-sulfonic acid?
3,5-dimethylnaphthalene-1-sulfonic acid has a molecular weight of 236.29 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 54368357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).