potassium 2-dodecyl-3-sulfophenolate

C18H29KO4S — CID 101301435

IUPACpotassium 2-dodecyl-3-sulfophenolate
SMILESCCCCCCCCCCCCc1c([O-])cccc1S(=O)(=O)O.[K+]
InChIInChI=1S/C18H30O4S.K/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(19)14-12-15-18(16)23(20,21)22;/h12,14-15,19H,2-11,13H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyGMVUOVJNDPCDLL-UHFFFAOYSA-M
MW380.59 g/mol
LogP1.47
Rot. Bonds12

About potassium 2-dodecyl-3-sulfophenolate

potassium 2-dodecyl-3-sulfophenolate (PubChem CID 101301435) has the molecular formula C18H29KO4S and a molecular weight of 380.59 g/mol. Its IUPAC name is potassium 2-dodecyl-3-sulfophenolate.

Molecular Properties

Compound Namepotassium 2-dodecyl-3-sulfophenolate
PubChem CID101301435
Molecular FormulaC18H29KO4S
Molecular Weight380.59 g/mol
Exact Mass380.14
IUPAC Namepotassium 2-dodecyl-3-sulfophenolate
SMILESCCCCCCCCCCCCc1c([O-])cccc1S(=O)(=O)O.[K+]
InChIInChI=1S/C18H30O4S.K/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(19)14-12-15-18(16)23(20,21)22;/h12,14-15,19H,2-11,13H2,1H3,(H,20,21,22);/q;+1/p-1
InChIKeyGMVUOVJNDPCDLL-UHFFFAOYSA-M
XLogP1.47
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.59
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 2,3-di(nonyl)-4-sulfophenolate
CID 170846726
3-methyl-2-tetracosylbenzenesulfonic acid
CID 139807839
2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
2-dodecyl-3-iodobenzenesulfonic acid
CID 91328043
potassium 4-(2-heptyl-3-sulfophenoxy)phenolate
CID 101291961
2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid
CID 20849309
sodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate
CID 101296927
2-butyl-3-hydroxybenzenesulfonic acid
CID 45254674
calcium;2-(3-hydroxy-2-tridecylphenoxy)benzenesulfonic acid;2-(3-oxido-2-tridecylphenoxy)benzenesulfonate
CID 101296813
potassium 2-heptyl-5-phenoxy-3-sulfophenolate
CID 101291933
3-dodecyl-2-methylbenzenesulfonic acid
CID 14917352

Frequently Asked Questions

What is the IUPAC name of potassium 2-dodecyl-3-sulfophenolate?
The IUPAC name of potassium 2-dodecyl-3-sulfophenolate (CID 101301435) is potassium 2-dodecyl-3-sulfophenolate.
What is the SMILES notation for potassium 2-dodecyl-3-sulfophenolate?
The canonical SMILES for potassium 2-dodecyl-3-sulfophenolate is CCCCCCCCCCCCc1c([O-])cccc1S(=O)(=O)O.[K+].
What is the InChIKey of potassium 2-dodecyl-3-sulfophenolate?
The InChIKey is GMVUOVJNDPCDLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O4S.K/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(19)14-12-15-18(16)23(20,21)22;/h12,14-15,19H,2-11,13H2,1H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of potassium 2-dodecyl-3-sulfophenolate?
potassium 2-dodecyl-3-sulfophenolate has a molecular weight of 380.59 g/mol, XLogP of 1.47, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-dodecyl-3-sulfophenolate is sourced from PubChem (CID 101301435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).