4-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid

C8H13FO4S — CID 84725474

IUPAC4-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(S(=O)(=O)CF)CC1
InChIInChI=1S/C8H13FO4S/c9-5-14(12,13)7-3-1-6(2-4-7)8(10)11/h6-7H,1-5H2,(H,10,11)
InChIKeyOYLUXQZQIWLHID-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.97
Rot. Bonds3

About 4-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid

4-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid (PubChem CID 84725474) has the molecular formula C8H13FO4S and a molecular weight of 224.25 g/mol. Its IUPAC name is 4-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid
PubChem CID84725474
Molecular FormulaC8H13FO4S
Molecular Weight224.25 g/mol
Exact Mass224.05
IUPAC Name4-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(S(=O)(=O)CF)CC1
InChIInChI=1S/C8H13FO4S/c9-5-14(12,13)7-3-1-6(2-4-7)8(10)11/h6-7H,1-5H2,(H,10,11)
InChIKeyOYLUXQZQIWLHID-UHFFFAOYSA-N
XLogP0.97
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid (CID 84725474) is 4-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(S(=O)(=O)CF)CC1.
What is the InChIKey of 4-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid?
The InChIKey is OYLUXQZQIWLHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO4S/c9-5-14(12,13)7-3-1-6(2-4-7)8(10)11/h6-7H,1-5H2,(H,10,11).
What are the key properties of 4-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid?
4-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid has a molecular weight of 224.25 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethylsulfonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 84725474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).