3-amino-3-cyclohexyl-1,1-difluoropropane-1-sulfonic acid

C9H17F2NO3S — CID 11644581

IUPAC3-amino-3-cyclohexyl-1,1-difluoropropane-1-sulfonic acid
SMILESNC(CC(F)(F)S(=O)(=O)O)C1CCCCC1
InChIInChI=1S/C9H17F2NO3S/c10-9(11,16(13,14)15)6-8(12)7-4-2-1-3-5-7/h7-8H,1-6,12H2,(H,13,14,15)
InChIKeyXKCPUHVWKJKBNV-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.76
Rot. Bonds4

About 3-amino-3-cyclohexyl-1,1-difluoropropane-1-sulfonic acid

3-amino-3-cyclohexyl-1,1-difluoropropane-1-sulfonic acid (PubChem CID 11644581) has the molecular formula C9H17F2NO3S and a molecular weight of 257.30 g/mol. Its IUPAC name is 3-amino-3-cyclohexyl-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-3-cyclohexyl-1,1-difluoropropane-1-sulfonic acid
PubChem CID11644581
Molecular FormulaC9H17F2NO3S
Molecular Weight257.30 g/mol
Exact Mass257.09
IUPAC Name3-amino-3-cyclohexyl-1,1-difluoropropane-1-sulfonic acid
SMILESNC(CC(F)(F)S(=O)(=O)O)C1CCCCC1
InChIInChI=1S/C9H17F2NO3S/c10-9(11,16(13,14)15)6-8(12)7-4-2-1-3-5-7/h7-8H,1-6,12H2,(H,13,14,15)
InChIKeyXKCPUHVWKJKBNV-UHFFFAOYSA-N
XLogP1.76
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 11369654
N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 134920322
2-Amino-2-cyclohexylethanesulfonic acid
CID 10798377
3-(3-Aminocyclohexyl)propane-1-sulfonic acid
CID 20365848
3-Amino-3-cyclohexylpropane-1-sulfonic acid
CID 21666758
(3R)-3-amino-3-cyclopentyl-2,2-difluoropropane-1-sulfonic acid
CID 11492464
(2S)-3-amino-3-cyclopentyl-2-fluoropropane-1-sulfonic acid
CID 11514107
(3R)-3-amino-3-cyclohexyl-2,2-difluoropropane-1-sulfonic acid
CID 11521729
3-Amino-3-cyclopentyl-1,1-difluoropropane-1-sulfonic acid
CID 11543262
(3S)-3-amino-3-cyclopentyl-2-fluoropropane-1-sulfonic acid
CID 11557641
(2R,3R)-3-amino-3-cyclohexyl-2-fluoropropane-1-sulfonic acid
CID 11564958
(3S)-3-amino-3-cyclohexyl-2-fluoropropane-1-sulfonic acid
CID 11579592

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-cyclohexyl-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 3-amino-3-cyclohexyl-1,1-difluoropropane-1-sulfonic acid (CID 11644581) is 3-amino-3-cyclohexyl-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-amino-3-cyclohexyl-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 3-amino-3-cyclohexyl-1,1-difluoropropane-1-sulfonic acid is NC(CC(F)(F)S(=O)(=O)O)C1CCCCC1.
What is the InChIKey of 3-amino-3-cyclohexyl-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is XKCPUHVWKJKBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO3S/c10-9(11,16(13,14)15)6-8(12)7-4-2-1-3-5-7/h7-8H,1-6,12H2,(H,13,14,15).
What are the key properties of 3-amino-3-cyclohexyl-1,1-difluoropropane-1-sulfonic acid?
3-amino-3-cyclohexyl-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 257.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-cyclohexyl-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 11644581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).