1-ethenyl-3-methylcyclopentane-1-sulfonic acid

C8H14O3S — CID 118958954

IUPAC1-ethenyl-3-methylcyclopentane-1-sulfonic acid
SMILESC=CC1(S(=O)(=O)O)CCC(C)C1
InChIInChI=1S/C8H14O3S/c1-3-8(12(9,10)11)5-4-7(2)6-8/h3,7H,1,4-6H2,2H3,(H,9,10,11)
InChIKeyIYQVIGSUHONJPD-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.62
Rot. Bonds2

About 1-ethenyl-3-methylcyclopentane-1-sulfonic acid

1-ethenyl-3-methylcyclopentane-1-sulfonic acid (PubChem CID 118958954) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 1-ethenyl-3-methylcyclopentane-1-sulfonic acid.

Molecular Properties

Compound Name1-ethenyl-3-methylcyclopentane-1-sulfonic acid
PubChem CID118958954
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name1-ethenyl-3-methylcyclopentane-1-sulfonic acid
SMILESC=CC1(S(=O)(=O)O)CCC(C)C1
InChIInChI=1S/C8H14O3S/c1-3-8(12(9,10)11)5-4-7(2)6-8/h3,7H,1,4-6H2,2H3,(H,9,10,11)
InChIKeyIYQVIGSUHONJPD-UHFFFAOYSA-N
XLogP1.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-ethenyl-3-methylcyclopentane-1-sulfonic acid?
The IUPAC name of 1-ethenyl-3-methylcyclopentane-1-sulfonic acid (CID 118958954) is 1-ethenyl-3-methylcyclopentane-1-sulfonic acid.
What is the SMILES notation for 1-ethenyl-3-methylcyclopentane-1-sulfonic acid?
The canonical SMILES for 1-ethenyl-3-methylcyclopentane-1-sulfonic acid is C=CC1(S(=O)(=O)O)CCC(C)C1.
What is the InChIKey of 1-ethenyl-3-methylcyclopentane-1-sulfonic acid?
The InChIKey is IYQVIGSUHONJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-3-8(12(9,10)11)5-4-7(2)6-8/h3,7H,1,4-6H2,2H3,(H,9,10,11).
What are the key properties of 1-ethenyl-3-methylcyclopentane-1-sulfonic acid?
1-ethenyl-3-methylcyclopentane-1-sulfonic acid has a molecular weight of 190.26 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-methylcyclopentane-1-sulfonic acid is sourced from PubChem (CID 118958954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).