3-cyclohexyl-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoic acid

C16H20F2O5S — CID 164747761

IUPAC3-cyclohexyl-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoic acid
SMILESCc1ccc(S(=O)(=O)OC(C2CCCCC2)C(F)(F)C(=O)O)cc1
InChIInChI=1S/C16H20F2O5S/c1-11-7-9-13(10-8-11)24(21,22)23-14(16(17,18)15(19)20)12-5-3-2-4-6-12/h7-10,12,14H,2-6H2,1H3,(H,19,20)
InChIKeyHJGQKRKSWVUOTA-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.37
Rot. Bonds6

About 3-cyclohexyl-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoic acid

3-cyclohexyl-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoic acid (PubChem CID 164747761) has the molecular formula C16H20F2O5S and a molecular weight of 362.39 g/mol. Its IUPAC name is 3-cyclohexyl-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoic acid
PubChem CID164747761
Molecular FormulaC16H20F2O5S
Molecular Weight362.39 g/mol
Exact Mass362.10
IUPAC Name3-cyclohexyl-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoic acid
SMILESCc1ccc(S(=O)(=O)OC(C2CCCCC2)C(F)(F)C(=O)O)cc1
InChIInChI=1S/C16H20F2O5S/c1-11-7-9-13(10-8-11)24(21,22)23-14(16(17,18)15(19)20)12-5-3-2-4-6-12/h7-10,12,14H,2-6H2,1H3,(H,19,20)
InChIKeyHJGQKRKSWVUOTA-UHFFFAOYSA-N
XLogP3.37
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoic acid?
The IUPAC name of 3-cyclohexyl-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoic acid (CID 164747761) is 3-cyclohexyl-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoic acid.
What is the SMILES notation for 3-cyclohexyl-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoic acid?
The canonical SMILES for 3-cyclohexyl-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoic acid is Cc1ccc(S(=O)(=O)OC(C2CCCCC2)C(F)(F)C(=O)O)cc1.
What is the InChIKey of 3-cyclohexyl-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoic acid?
The InChIKey is HJGQKRKSWVUOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2O5S/c1-11-7-9-13(10-8-11)24(21,22)23-14(16(17,18)15(19)20)12-5-3-2-4-6-12/h7-10,12,14H,2-6H2,1H3,(H,19,20).
What are the key properties of 3-cyclohexyl-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoic acid?
3-cyclohexyl-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoic acid has a molecular weight of 362.39 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoic acid is sourced from PubChem (CID 164747761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).