6-(2-methylsulfonylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C11H17NO5S — CID 54931720

IUPAC6-(2-methylsulfonylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCS(=O)(=O)CCNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C11H17NO5S/c1-18(16,17)7-6-12-10(13)8-4-2-3-5-9(8)11(14)15/h2-3,8-9H,4-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyCJUXDNHIVVTFKV-UHFFFAOYSA-N
MW275.33 g/mol
LogP-0.19
Rot. Bonds5

About 6-(2-methylsulfonylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(2-methylsulfonylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 54931720) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is 6-(2-methylsulfonylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(2-methylsulfonylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID54931720
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name6-(2-methylsulfonylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCS(=O)(=O)CCNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C11H17NO5S/c1-18(16,17)7-6-12-10(13)8-4-2-3-5-9(8)11(14)15/h2-3,8-9H,4-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyCJUXDNHIVVTFKV-UHFFFAOYSA-N
XLogP-0.19
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-(2-methylsulfonylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(2-methylsulfonylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 54931720) is 6-(2-methylsulfonylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(2-methylsulfonylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(2-methylsulfonylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CS(=O)(=O)CCNC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-(2-methylsulfonylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CJUXDNHIVVTFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-18(16,17)7-6-12-10(13)8-4-2-3-5-9(8)11(14)15/h2-3,8-9H,4-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 6-(2-methylsulfonylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(2-methylsulfonylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylsulfonylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 54931720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).