3-(cyclohexen-1-yl)propane-1-sulfonic acid

C9H16O3S — CID 146175197

IUPAC3-(cyclohexen-1-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC1=CCCCC1
InChIInChI=1S/C9H16O3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h5H,1-4,6-8H2,(H,10,11,12)
InChIKeyOPKUKDSKNQMYGS-UHFFFAOYSA-N
MW204.29 g/mol
LogP2.15
Rot. Bonds4

About 3-(cyclohexen-1-yl)propane-1-sulfonic acid

3-(cyclohexen-1-yl)propane-1-sulfonic acid (PubChem CID 146175197) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)propane-1-sulfonic acid
PubChem CID146175197
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name3-(cyclohexen-1-yl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCC1=CCCCC1
InChIInChI=1S/C9H16O3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h5H,1-4,6-8H2,(H,10,11,12)
InChIKeyOPKUKDSKNQMYGS-UHFFFAOYSA-N
XLogP2.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 52.15
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 3-(cyclohexen-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(cyclohexen-1-yl)propane-1-sulfonic acid (CID 146175197) is 3-(cyclohexen-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(cyclohexen-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(cyclohexen-1-yl)propane-1-sulfonic acid is O=S(=O)(O)CCCC1=CCCCC1.
What is the InChIKey of 3-(cyclohexen-1-yl)propane-1-sulfonic acid?
The InChIKey is OPKUKDSKNQMYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h5H,1-4,6-8H2,(H,10,11,12).
What are the key properties of 3-(cyclohexen-1-yl)propane-1-sulfonic acid?
3-(cyclohexen-1-yl)propane-1-sulfonic acid has a molecular weight of 204.29 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 146175197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).