4-(difluoromethylsulfonyl)cyclohexane-1-carboxylic acid

C8H12F2O4S — CID 164933637

IUPAC4-(difluoromethylsulfonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C8H12F2O4S/c9-8(10)15(13,14)6-3-1-5(2-4-6)7(11)12/h5-6,8H,1-4H2,(H,11,12)
InChIKeyIZKHIPHCJFPOHZ-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.27
Rot. Bonds3

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

4-(difluoromethylsulfonyl)cyclohexane-1-carboxylic acid (PubChem CID 164933637) has the molecular formula C8H12F2O4S and a molecular weight of 242.24 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)cyclohexane-1-carboxylic acid
PubChem CID164933637
Molecular FormulaC8H12F2O4S
Molecular Weight242.24 g/mol
Exact Mass242.04
IUPAC Name4-(difluoromethylsulfonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C8H12F2O4S/c9-8(10)15(13,14)6-3-1-5(2-4-6)7(11)12/h5-6,8H,1-4H2,(H,11,12)
InChIKeyIZKHIPHCJFPOHZ-UHFFFAOYSA-N
XLogP1.27
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(difluoromethylsulfonyl)cyclohexane-1-carboxylic acid (CID 164933637) is 4-(difluoromethylsulfonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(difluoromethylsulfonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(difluoromethylsulfonyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 4-(difluoromethylsulfonyl)cyclohexane-1-carboxylic acid?
The InChIKey is IZKHIPHCJFPOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O4S/c9-8(10)15(13,14)6-3-1-5(2-4-6)7(11)12/h5-6,8H,1-4H2,(H,11,12).
What are the key properties of 4-(difluoromethylsulfonyl)cyclohexane-1-carboxylic acid?
4-(difluoromethylsulfonyl)cyclohexane-1-carboxylic acid has a molecular weight of 242.24 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 164933637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).