2-[4-(cyclohex-2-en-1-ylmethyl)cyclohex-2-en-1-yl]sulfonylacetic acid

C15H22O4S — CID 71189948

IUPAC2-[4-(cyclohex-2-en-1-ylmethyl)cyclohex-2-en-1-yl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)C1C=CC(CC2C=CCCC2)CC1
InChIInChI=1S/C15H22O4S/c16-15(17)11-20(18,19)14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h2,4,6,8,12-14H,1,3,5,7,9-11H2,(H,16,17)
InChIKeyXGYMWDYTKKCPCC-UHFFFAOYSA-N
MW298.40 g/mol
LogP2.57
Rot. Bonds5

About 2-[4-(cyclohex-2-en-1-ylmethyl)cyclohex-2-en-1-yl]sulfonylacetic acid

2-[4-(cyclohex-2-en-1-ylmethyl)cyclohex-2-en-1-yl]sulfonylacetic acid (PubChem CID 71189948) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is 2-[4-(cyclohex-2-en-1-ylmethyl)cyclohex-2-en-1-yl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-(cyclohex-2-en-1-ylmethyl)cyclohex-2-en-1-yl]sulfonylacetic acid
PubChem CID71189948
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name2-[4-(cyclohex-2-en-1-ylmethyl)cyclohex-2-en-1-yl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)C1C=CC(CC2C=CCCC2)CC1
InChIInChI=1S/C15H22O4S/c16-15(17)11-20(18,19)14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h2,4,6,8,12-14H,1,3,5,7,9-11H2,(H,16,17)
InChIKeyXGYMWDYTKKCPCC-UHFFFAOYSA-N
XLogP2.57
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohex-2-en-1-ylmethyl)cyclohex-2-en-1-yl]sulfonylacetic acid?
The IUPAC name of 2-[4-(cyclohex-2-en-1-ylmethyl)cyclohex-2-en-1-yl]sulfonylacetic acid (CID 71189948) is 2-[4-(cyclohex-2-en-1-ylmethyl)cyclohex-2-en-1-yl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-(cyclohex-2-en-1-ylmethyl)cyclohex-2-en-1-yl]sulfonylacetic acid?
The canonical SMILES for 2-[4-(cyclohex-2-en-1-ylmethyl)cyclohex-2-en-1-yl]sulfonylacetic acid is O=C(O)CS(=O)(=O)C1C=CC(CC2C=CCCC2)CC1.
What is the InChIKey of 2-[4-(cyclohex-2-en-1-ylmethyl)cyclohex-2-en-1-yl]sulfonylacetic acid?
The InChIKey is XGYMWDYTKKCPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c16-15(17)11-20(18,19)14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h2,4,6,8,12-14H,1,3,5,7,9-11H2,(H,16,17).
What are the key properties of 2-[4-(cyclohex-2-en-1-ylmethyl)cyclohex-2-en-1-yl]sulfonylacetic acid?
2-[4-(cyclohex-2-en-1-ylmethyl)cyclohex-2-en-1-yl]sulfonylacetic acid has a molecular weight of 298.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohex-2-en-1-ylmethyl)cyclohex-2-en-1-yl]sulfonylacetic acid is sourced from PubChem (CID 71189948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).