1-methyl-2-prop-1-en-2-ylcyclopentane-1-sulfonic acid

C9H16O3S — CID 174492180

IUPAC1-methyl-2-prop-1-en-2-ylcyclopentane-1-sulfonic acid
SMILESC=C(C)C1CCCC1(C)S(=O)(=O)O
InChIInChI=1S/C9H16O3S/c1-7(2)8-5-4-6-9(8,3)13(10,11)12/h8H,1,4-6H2,2-3H3,(H,10,11,12)
InChIKeyJDTVXEPNYMTDEZ-UHFFFAOYSA-N
MW204.29 g/mol
LogP2.01
Rot. Bonds2

About 1-methyl-2-prop-1-en-2-ylcyclopentane-1-sulfonic acid

1-methyl-2-prop-1-en-2-ylcyclopentane-1-sulfonic acid (PubChem CID 174492180) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 1-methyl-2-prop-1-en-2-ylcyclopentane-1-sulfonic acid.

Molecular Properties

Compound Name1-methyl-2-prop-1-en-2-ylcyclopentane-1-sulfonic acid
PubChem CID174492180
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name1-methyl-2-prop-1-en-2-ylcyclopentane-1-sulfonic acid
SMILESC=C(C)C1CCCC1(C)S(=O)(=O)O
InChIInChI=1S/C9H16O3S/c1-7(2)8-5-4-6-9(8,3)13(10,11)12/h8H,1,4-6H2,2-3H3,(H,10,11,12)
InChIKeyJDTVXEPNYMTDEZ-UHFFFAOYSA-N
XLogP2.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 52.01
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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Related Compounds

trans-(1R,2R)-1-(hydroxymethyl)-2-prop-1-en-2-ylcyclopentan-1-ol
CID 131856211
2,2-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one
CID 89031619
propan-2-yl 1-hydroxy-2-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 85247477
trans-ethyl (1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate
CID 102361775
cis-(1R,3R)-1-methyl-3-prop-1-en-2-ylcyclohexan-1-ol
CID 162915511
2-ethyl-1-hydroxycyclopentane-1-sulfonic acid
CID 103574067
1,2,2,3-tetrabromocyclohexane-1-sulfonic acid
CID 87484761
(5S)-2,2-dimethyl-3-prop-1-en-2-yl-1,6-dioxaspiro[4.4]nonane
CID 170034689
CID 87100695
CID 87100695
(2-acetyl-1-methylcyclopentyl) acetate
CID 12714397
(2,2-dimethylcyclohexyl)sulfamic acid
CID 175440747
(1S,2S,5R)-1,5-dimethyl-2-prop-1-en-2-ylcyclohexan-1-ol
CID 11062803

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-prop-1-en-2-ylcyclopentane-1-sulfonic acid?
The IUPAC name of 1-methyl-2-prop-1-en-2-ylcyclopentane-1-sulfonic acid (CID 174492180) is 1-methyl-2-prop-1-en-2-ylcyclopentane-1-sulfonic acid.
What is the SMILES notation for 1-methyl-2-prop-1-en-2-ylcyclopentane-1-sulfonic acid?
The canonical SMILES for 1-methyl-2-prop-1-en-2-ylcyclopentane-1-sulfonic acid is C=C(C)C1CCCC1(C)S(=O)(=O)O.
What is the InChIKey of 1-methyl-2-prop-1-en-2-ylcyclopentane-1-sulfonic acid?
The InChIKey is JDTVXEPNYMTDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-7(2)8-5-4-6-9(8,3)13(10,11)12/h8H,1,4-6H2,2-3H3,(H,10,11,12).
What are the key properties of 1-methyl-2-prop-1-en-2-ylcyclopentane-1-sulfonic acid?
1-methyl-2-prop-1-en-2-ylcyclopentane-1-sulfonic acid has a molecular weight of 204.29 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-prop-1-en-2-ylcyclopentane-1-sulfonic acid is sourced from PubChem (CID 174492180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).