potassium 1-(2-methylprop-2-enyl)naphthalene-2-sulfonate

C14H13KO3S — CID 140773298

IUPACpotassium 1-(2-methylprop-2-enyl)naphthalene-2-sulfonate
SMILESC=C(C)Cc1c(S(=O)(=O)[O-])ccc2ccccc12.[K+]
InChIInChI=1S/C14H14O3S.K/c1-10(2)9-13-12-6-4-3-5-11(12)7-8-14(13)18(15,16)17;/h3-8H,1,9H2,2H3,(H,15,16,17);/q;+1/p-1
InChIKeyCZWKUMLBWDKZJH-UHFFFAOYSA-M
MW300.42 g/mol
LogP-0.13
Rot. Bonds3

About potassium 1-(2-methylprop-2-enyl)naphthalene-2-sulfonate

potassium 1-(2-methylprop-2-enyl)naphthalene-2-sulfonate (PubChem CID 140773298) has the molecular formula C14H13KO3S and a molecular weight of 300.42 g/mol. Its IUPAC name is potassium 1-(2-methylprop-2-enyl)naphthalene-2-sulfonate.

Molecular Properties

Compound Namepotassium 1-(2-methylprop-2-enyl)naphthalene-2-sulfonate
PubChem CID140773298
Molecular FormulaC14H13KO3S
Molecular Weight300.42 g/mol
Exact Mass300.02
IUPAC Namepotassium 1-(2-methylprop-2-enyl)naphthalene-2-sulfonate
SMILESC=C(C)Cc1c(S(=O)(=O)[O-])ccc2ccccc12.[K+]
InChIInChI=1S/C14H14O3S.K/c1-10(2)9-13-12-6-4-3-5-11(12)7-8-14(13)18(15,16)17;/h3-8H,1,9H2,2H3,(H,15,16,17);/q;+1/p-1
InChIKeyCZWKUMLBWDKZJH-UHFFFAOYSA-M
XLogP-0.13
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 1-(2-methylprop-2-enyl)naphthalene-2-sulfonate?
The IUPAC name of potassium 1-(2-methylprop-2-enyl)naphthalene-2-sulfonate (CID 140773298) is potassium 1-(2-methylprop-2-enyl)naphthalene-2-sulfonate.
What is the SMILES notation for potassium 1-(2-methylprop-2-enyl)naphthalene-2-sulfonate?
The canonical SMILES for potassium 1-(2-methylprop-2-enyl)naphthalene-2-sulfonate is C=C(C)Cc1c(S(=O)(=O)[O-])ccc2ccccc12.[K+].
What is the InChIKey of potassium 1-(2-methylprop-2-enyl)naphthalene-2-sulfonate?
The InChIKey is CZWKUMLBWDKZJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14O3S.K/c1-10(2)9-13-12-6-4-3-5-11(12)7-8-14(13)18(15,16)17;/h3-8H,1,9H2,2H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of potassium 1-(2-methylprop-2-enyl)naphthalene-2-sulfonate?
potassium 1-(2-methylprop-2-enyl)naphthalene-2-sulfonate has a molecular weight of 300.42 g/mol, XLogP of -0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-(2-methylprop-2-enyl)naphthalene-2-sulfonate is sourced from PubChem (CID 140773298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).