3-(cyclohexen-1-ylsulfonyl)propanoic acid

C9H14O4S — CID 56994352

IUPAC3-(cyclohexen-1-ylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)C1=CCCCC1
InChIInChI=1S/C9H14O4S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h4H,1-3,5-7H2,(H,10,11)
InChIKeyKDHLJUSVFLDFOZ-UHFFFAOYSA-N
MW218.27 g/mol
LogP1.33
Rot. Bonds4

About 3-(cyclohexen-1-ylsulfonyl)propanoic acid

3-(cyclohexen-1-ylsulfonyl)propanoic acid (PubChem CID 56994352) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 3-(cyclohexen-1-ylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(cyclohexen-1-ylsulfonyl)propanoic acid
PubChem CID56994352
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name3-(cyclohexen-1-ylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)C1=CCCCC1
InChIInChI=1S/C9H14O4S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h4H,1-3,5-7H2,(H,10,11)
InChIKeyKDHLJUSVFLDFOZ-UHFFFAOYSA-N
XLogP1.33
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-ylsulfonyl)propanoic acid?
The IUPAC name of 3-(cyclohexen-1-ylsulfonyl)propanoic acid (CID 56994352) is 3-(cyclohexen-1-ylsulfonyl)propanoic acid.
What is the SMILES notation for 3-(cyclohexen-1-ylsulfonyl)propanoic acid?
The canonical SMILES for 3-(cyclohexen-1-ylsulfonyl)propanoic acid is O=C(O)CCS(=O)(=O)C1=CCCCC1.
What is the InChIKey of 3-(cyclohexen-1-ylsulfonyl)propanoic acid?
The InChIKey is KDHLJUSVFLDFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h4H,1-3,5-7H2,(H,10,11).
What are the key properties of 3-(cyclohexen-1-ylsulfonyl)propanoic acid?
3-(cyclohexen-1-ylsulfonyl)propanoic acid has a molecular weight of 218.27 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-ylsulfonyl)propanoic acid is sourced from PubChem (CID 56994352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).