3-cyclohexyl-1,1,2,2-tetrafluoropropane-1-sulfonic acid

C9H14F4O3S — CID 129070066

IUPAC3-cyclohexyl-1,1,2,2-tetrafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)CC1CCCCC1
InChIInChI=1S/C9H14F4O3S/c10-8(11,9(12,13)17(14,15)16)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,14,15,16)
InChIKeyUAPHYORVSPLTIA-UHFFFAOYSA-N
MW278.27 g/mol
LogP3.07
Rot. Bonds4

About 3-cyclohexyl-1,1,2,2-tetrafluoropropane-1-sulfonic acid

3-cyclohexyl-1,1,2,2-tetrafluoropropane-1-sulfonic acid (PubChem CID 129070066) has the molecular formula C9H14F4O3S and a molecular weight of 278.27 g/mol. Its IUPAC name is 3-cyclohexyl-1,1,2,2-tetrafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-cyclohexyl-1,1,2,2-tetrafluoropropane-1-sulfonic acid
PubChem CID129070066
Molecular FormulaC9H14F4O3S
Molecular Weight278.27 g/mol
Exact Mass278.06
IUPAC Name3-cyclohexyl-1,1,2,2-tetrafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)CC1CCCCC1
InChIInChI=1S/C9H14F4O3S/c10-8(11,9(12,13)17(14,15)16)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,14,15,16)
InChIKeyUAPHYORVSPLTIA-UHFFFAOYSA-N
XLogP3.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1,1,2,2-tetrafluoropropane-1-sulfonic acid?
The IUPAC name of 3-cyclohexyl-1,1,2,2-tetrafluoropropane-1-sulfonic acid (CID 129070066) is 3-cyclohexyl-1,1,2,2-tetrafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-cyclohexyl-1,1,2,2-tetrafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-cyclohexyl-1,1,2,2-tetrafluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)CC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1,1,2,2-tetrafluoropropane-1-sulfonic acid?
The InChIKey is UAPHYORVSPLTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F4O3S/c10-8(11,9(12,13)17(14,15)16)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,14,15,16).
What are the key properties of 3-cyclohexyl-1,1,2,2-tetrafluoropropane-1-sulfonic acid?
3-cyclohexyl-1,1,2,2-tetrafluoropropane-1-sulfonic acid has a molecular weight of 278.27 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1,1,2,2-tetrafluoropropane-1-sulfonic acid is sourced from PubChem (CID 129070066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).