potassium 2-sulfohexadecanoate

C16H31KO5S — CID 87204101

IUPACpotassium 2-sulfohexadecanoate
SMILESCCCCCCCCCCCCCCC(C(=O)[O-])S(=O)(=O)O.[K+]
InChIInChI=1S/C16H32O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(17)18)22(19,20)21;/h15H,2-14H2,1H3,(H,17,18)(H,19,20,21);/q;+1/p-1
InChIKeyVTLWUEAJNCATRM-UHFFFAOYSA-M
MW374.58 g/mol
LogP0.09
Rot. Bonds15

About potassium 2-sulfohexadecanoate

potassium 2-sulfohexadecanoate (PubChem CID 87204101) has the molecular formula C16H31KO5S and a molecular weight of 374.58 g/mol. Its IUPAC name is potassium 2-sulfohexadecanoate.

Molecular Properties

Compound Namepotassium 2-sulfohexadecanoate
PubChem CID87204101
Molecular FormulaC16H31KO5S
Molecular Weight374.58 g/mol
Exact Mass374.15
IUPAC Namepotassium 2-sulfohexadecanoate
SMILESCCCCCCCCCCCCCCC(C(=O)[O-])S(=O)(=O)O.[K+]
InChIInChI=1S/C16H32O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(17)18)22(19,20)21;/h15H,2-14H2,1H3,(H,17,18)(H,19,20,21);/q;+1/p-1
InChIKeyVTLWUEAJNCATRM-UHFFFAOYSA-M
XLogP0.09
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.58
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze potassium 2-sulfohexadecanoate 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 2-sulfododecanoate
CID 23687743
calcium bis(2-sulfohexadecanoate)
CID 139656098
disodium;hexadecane;2-sulfobutanedioate
CID 173377291
(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid
CID 96570930
(2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid
CID 98160424
lithium;potassium;2-octylpropanedioate
CID 139411809
lithium;potassium;2-decylpropanedioate
CID 139411999
1-oxo-1-phosphanyloxydodecane-2-sulfonic acid
CID 139630899
1-hexoxy-1-oxododecane-2-sulfonic acid
CID 19930611
dilithium;2-decylpropanedioate
CID 139411609
disilver;2-nonylpropanedioate
CID 22008246
sodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate
CID 157219630

Frequently Asked Questions

What is the IUPAC name of potassium 2-sulfohexadecanoate?
The IUPAC name of potassium 2-sulfohexadecanoate (CID 87204101) is potassium 2-sulfohexadecanoate.
What is the SMILES notation for potassium 2-sulfohexadecanoate?
The canonical SMILES for potassium 2-sulfohexadecanoate is CCCCCCCCCCCCCCC(C(=O)[O-])S(=O)(=O)O.[K+].
What is the InChIKey of potassium 2-sulfohexadecanoate?
The InChIKey is VTLWUEAJNCATRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H32O5S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16(17)18)22(19,20)21;/h15H,2-14H2,1H3,(H,17,18)(H,19,20,21);/q;+1/p-1.
What are the key properties of potassium 2-sulfohexadecanoate?
potassium 2-sulfohexadecanoate has a molecular weight of 374.58 g/mol, XLogP of 0.09, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-sulfohexadecanoate is sourced from PubChem (CID 87204101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).