3,5-dimethylnaphthalene-1-sulfonate;ethane

C14H17O3S- — CID 54368356

IUPAC3,5-dimethylnaphthalene-1-sulfonate;ethane
SMILESCC.Cc1cc(S(=O)(=O)[O-])c2cccc(C)c2c1
InChIInChI=1S/C12H12O3S.C2H6/c1-8-6-11-9(2)4-3-5-10(11)12(7-8)16(13,14)15;1-2/h3-7H,1-2H3,(H,13,14,15);1-2H3/p-1
InChIKeyURJJCPZNIVJBMQ-UHFFFAOYSA-M
MW265.35 g/mol
LogP3.39
Rot. Bonds1

About 3,5-dimethylnaphthalene-1-sulfonate;ethane

3,5-dimethylnaphthalene-1-sulfonate;ethane (PubChem CID 54368356) has the molecular formula C14H17O3S- and a molecular weight of 265.35 g/mol. Its IUPAC name is 3,5-dimethylnaphthalene-1-sulfonate;ethane.

Molecular Properties

Compound Name3,5-dimethylnaphthalene-1-sulfonate;ethane
PubChem CID54368356
Molecular FormulaC14H17O3S-
Molecular Weight265.35 g/mol
Exact Mass265.09
IUPAC Name3,5-dimethylnaphthalene-1-sulfonate;ethane
SMILESCC.Cc1cc(S(=O)(=O)[O-])c2cccc(C)c2c1
InChIInChI=1S/C12H12O3S.C2H6/c1-8-6-11-9(2)4-3-5-10(11)12(7-8)16(13,14)15;1-2/h3-7H,1-2H3,(H,13,14,15);1-2H3/p-1
InChIKeyURJJCPZNIVJBMQ-UHFFFAOYSA-M
XLogP3.39
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.39
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-sulfonic acid
CID 54368357
calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270
3-methylnaphthalene-1-sulfonate
CID 59366561
4,5-dimethylnaphthalene-1-sulfonate
CID 54458023
sodium 5,8-dimethylnaphthalene-1-sulfonate
CID 101324170
sodium 4,5,7-trimethylnaphthalene-1-sulfonate
CID 23547332
calcium bis(3,5-dimethylnaphthalene-2-sulfonate)
CID 101325211
1-tert-butyl-5-methylnaphthalene-2-sulfonate
CID 58844008
dipotassium;2,5-dimethylbenzene-1,3-disulfonate
CID 102504104
4-amino-3-[(2-methylphenyl)diazenyl]naphthalene-1-sulfonate
CID 139208472

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylnaphthalene-1-sulfonate;ethane?
The IUPAC name of 3,5-dimethylnaphthalene-1-sulfonate;ethane (CID 54368356) is 3,5-dimethylnaphthalene-1-sulfonate;ethane.
What is the SMILES notation for 3,5-dimethylnaphthalene-1-sulfonate;ethane?
The canonical SMILES for 3,5-dimethylnaphthalene-1-sulfonate;ethane is CC.Cc1cc(S(=O)(=O)[O-])c2cccc(C)c2c1.
What is the InChIKey of 3,5-dimethylnaphthalene-1-sulfonate;ethane?
The InChIKey is URJJCPZNIVJBMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12O3S.C2H6/c1-8-6-11-9(2)4-3-5-10(11)12(7-8)16(13,14)15;1-2/h3-7H,1-2H3,(H,13,14,15);1-2H3/p-1.
What are the key properties of 3,5-dimethylnaphthalene-1-sulfonate;ethane?
3,5-dimethylnaphthalene-1-sulfonate;ethane has a molecular weight of 265.35 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylnaphthalene-1-sulfonate;ethane is sourced from PubChem (CID 54368356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).