potassium 1-butylnaphthalene-2-sulfonate

C14H15KO3S — CID 101317127

IUPACpotassium 1-butylnaphthalene-2-sulfonate
SMILESCCCCc1c(S(=O)(=O)[O-])ccc2ccccc12.[K+]
InChIInChI=1S/C14H16O3S.K/c1-2-3-7-13-12-8-5-4-6-11(12)9-10-14(13)18(15,16)17;/h4-6,8-10H,2-3,7H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyMPJYVNNOQCKSLG-UHFFFAOYSA-M
MW302.44 g/mol
LogP0.09
Rot. Bonds4

About potassium 1-butylnaphthalene-2-sulfonate

potassium 1-butylnaphthalene-2-sulfonate (PubChem CID 101317127) has the molecular formula C14H15KO3S and a molecular weight of 302.44 g/mol. Its IUPAC name is potassium 1-butylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namepotassium 1-butylnaphthalene-2-sulfonate
PubChem CID101317127
Molecular FormulaC14H15KO3S
Molecular Weight302.44 g/mol
Exact Mass302.04
IUPAC Namepotassium 1-butylnaphthalene-2-sulfonate
SMILESCCCCc1c(S(=O)(=O)[O-])ccc2ccccc12.[K+]
InChIInChI=1S/C14H16O3S.K/c1-2-3-7-13-12-8-5-4-6-11(12)9-10-14(13)18(15,16)17;/h4-6,8-10H,2-3,7H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyMPJYVNNOQCKSLG-UHFFFAOYSA-M
XLogP0.09
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze potassium 1-butylnaphthalene-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 1-pentylnaphthalene-2-sulfonate
CID 101315157
calcium bis(1-nonylnaphthalene-2-sulfonate)
CID 101317382
potassium 3,4-dibutylnaphthalene-2-sulfonate
CID 101323901
1-butylnaphthalene-2-sulfonyl chloride
CID 21243977
sodium 3,4-di(tridecyl)naphthalene-2-sulfonate
CID 101325168
barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate)
CID 15173919
potassium 1-methylnaphthalene-2-sulfonate
CID 101317089
potassium 1,5-di(tridecyl)naphthalene-2-sulfonate
CID 101324117
barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)
CID 101319764
barium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate)
CID 101319556
calcium bis(1,6-di(undecyl)naphthalene-2-sulfonate)
CID 101325414
potassium 1-(2-methylprop-2-enyl)naphthalene-2-sulfonate
CID 140773298

Frequently Asked Questions

What is the IUPAC name of potassium 1-butylnaphthalene-2-sulfonate?
The IUPAC name of potassium 1-butylnaphthalene-2-sulfonate (CID 101317127) is potassium 1-butylnaphthalene-2-sulfonate.
What is the SMILES notation for potassium 1-butylnaphthalene-2-sulfonate?
The canonical SMILES for potassium 1-butylnaphthalene-2-sulfonate is CCCCc1c(S(=O)(=O)[O-])ccc2ccccc12.[K+].
What is the InChIKey of potassium 1-butylnaphthalene-2-sulfonate?
The InChIKey is MPJYVNNOQCKSLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16O3S.K/c1-2-3-7-13-12-8-5-4-6-11(12)9-10-14(13)18(15,16)17;/h4-6,8-10H,2-3,7H2,1H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of potassium 1-butylnaphthalene-2-sulfonate?
potassium 1-butylnaphthalene-2-sulfonate has a molecular weight of 302.44 g/mol, XLogP of 0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-butylnaphthalene-2-sulfonate is sourced from PubChem (CID 101317127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).