2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid

C10H14F6O3S — CID 88902019

IUPAC2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
SMILESO=S(=O)(O)C(CC1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H14F6O3S/c11-9(12,13)8(10(14,15)16,20(17,18)19)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,17,18,19)
InChIKeyHWOMGURVFIUVCI-UHFFFAOYSA-N
MW328.27 g/mol
LogP3.71
Rot. Bonds3

About 2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid

2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid (PubChem CID 88902019) has the molecular formula C10H14F6O3S and a molecular weight of 328.27 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
PubChem CID88902019
Molecular FormulaC10H14F6O3S
Molecular Weight328.27 g/mol
Exact Mass328.06
IUPAC Name2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
SMILESO=S(=O)(O)C(CC1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H14F6O3S/c11-9(12,13)8(10(14,15)16,20(17,18)19)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,17,18,19)
InChIKeyHWOMGURVFIUVCI-UHFFFAOYSA-N
XLogP3.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The IUPAC name of 2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid (CID 88902019) is 2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid.
What is the SMILES notation for 2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The canonical SMILES for 2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid is O=S(=O)(O)C(CC1CCCCC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The InChIKey is HWOMGURVFIUVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F6O3S/c11-9(12,13)8(10(14,15)16,20(17,18)19)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,17,18,19).
What are the key properties of 2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid has a molecular weight of 328.27 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid is sourced from PubChem (CID 88902019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).