2-methylicos-2-ene-3-sulfonic acid

C21H42O3S — CID 171061643

IUPAC2-methylicos-2-ene-3-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=C(C)C)S(=O)(=O)O
InChIInChI=1S/C21H42O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20(2)3)25(22,23)24/h4-19H2,1-3H3,(H,22,23,24)
InChIKeySDPXKQNQSFGSCS-UHFFFAOYSA-N
MW374.63 g/mol
LogP7.43
Rot. Bonds17

About 2-methylicos-2-ene-3-sulfonic acid

2-methylicos-2-ene-3-sulfonic acid (PubChem CID 171061643) has the molecular formula C21H42O3S and a molecular weight of 374.63 g/mol. Its IUPAC name is 2-methylicos-2-ene-3-sulfonic acid.

Molecular Properties

Compound Name2-methylicos-2-ene-3-sulfonic acid
PubChem CID171061643
Molecular FormulaC21H42O3S
Molecular Weight374.63 g/mol
Exact Mass374.29
IUPAC Name2-methylicos-2-ene-3-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(=C(C)C)S(=O)(=O)O
InChIInChI=1S/C21H42O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20(2)3)25(22,23)24/h4-19H2,1-3H3,(H,22,23,24)
InChIKeySDPXKQNQSFGSCS-UHFFFAOYSA-N
XLogP7.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.63
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

sulfuric acid;tridecane
CID 91872702
lithium;hydride;1-oxooctadecane-1-sulfonic acid
CID 174605626
sodium;sulfuric acid;tetradecane
CID 170922474
octane;sulfoformic acid
CID 174542033
sodium;hydride;sulfuric acid;undecane
CID 172996516
octadecanoic acid;sulfuric acid;hydrochloride
CID 173286846
2,3-dimethylbut-2-ene;heptane
CID 20510833
magnesium;disodium;dodecane;hydride;sulfuric acid
CID 175302264
nonan-2-one
CID 13187
octadecakis(hexane);nonan-2-one
CID 173226284
decan-2-one
CID 12741
2,3-dimethyltridec-2-ene
CID 22376033

Frequently Asked Questions

What is the IUPAC name of 2-methylicos-2-ene-3-sulfonic acid?
The IUPAC name of 2-methylicos-2-ene-3-sulfonic acid (CID 171061643) is 2-methylicos-2-ene-3-sulfonic acid.
What is the SMILES notation for 2-methylicos-2-ene-3-sulfonic acid?
The canonical SMILES for 2-methylicos-2-ene-3-sulfonic acid is CCCCCCCCCCCCCCCCCC(=C(C)C)S(=O)(=O)O.
What is the InChIKey of 2-methylicos-2-ene-3-sulfonic acid?
The InChIKey is SDPXKQNQSFGSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20(2)3)25(22,23)24/h4-19H2,1-3H3,(H,22,23,24).
What are the key properties of 2-methylicos-2-ene-3-sulfonic acid?
2-methylicos-2-ene-3-sulfonic acid has a molecular weight of 374.63 g/mol, XLogP of 7.43, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylicos-2-ene-3-sulfonic acid is sourced from PubChem (CID 171061643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).