2-cyclohexyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C9H13F5O4S — CID 87208246

IUPAC2-cyclohexyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(OC1CCCCC1)C(F)(F)F
InChIInChI=1S/C9H13F5O4S/c10-8(11,12)7(9(13,14)19(15,16)17)18-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,15,16,17)
InChIKeyUGVFAYAIQBOFLK-UHFFFAOYSA-N
MW312.26 g/mol
LogP2.75
Rot. Bonds4

About 2-cyclohexyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-cyclohexyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 87208246) has the molecular formula C9H13F5O4S and a molecular weight of 312.26 g/mol. Its IUPAC name is 2-cyclohexyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-cyclohexyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID87208246
Molecular FormulaC9H13F5O4S
Molecular Weight312.26 g/mol
Exact Mass312.05
IUPAC Name2-cyclohexyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(OC1CCCCC1)C(F)(F)F
InChIInChI=1S/C9H13F5O4S/c10-8(11,12)7(9(13,14)19(15,16)17)18-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,15,16,17)
InChIKeyUGVFAYAIQBOFLK-UHFFFAOYSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyclohexyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091907
2-(2-cyclopentyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091887
2-(2,3-dihydro-1H-inden-2-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070339
1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 88902024
2-[[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl]oxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 123788179
2-cycloheptyloxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 87141583
2-(2,3-dihydro-1H-inden-1-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070332
2-(cyclopent-2-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 121311778
2-alumanyl-2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 146922093
1,1,3,3,3-pentafluoro-2-(oxiran-2-ylmethoxy)propane-1-sulfonic acid
CID 89086600
3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
CID 122695531
2-[(2-cyclohexyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)amino]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 164728064

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-cyclohexyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 87208246) is 2-cyclohexyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-cyclohexyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-cyclohexyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(OC1CCCCC1)C(F)(F)F.
What is the InChIKey of 2-cyclohexyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is UGVFAYAIQBOFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F5O4S/c10-8(11,12)7(9(13,14)19(15,16)17)18-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,15,16,17).
What are the key properties of 2-cyclohexyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-cyclohexyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 312.26 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 87208246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).