3-amino-3-(cyclohexen-1-yl)-1,1-difluoropropane-1-sulfonic acid

C9H15F2NO3S — CID 143236351

IUPAC3-amino-3-(cyclohexen-1-yl)-1,1-difluoropropane-1-sulfonic acid
SMILESNC(CC(F)(F)S(=O)(=O)O)C1=CCCCC1
InChIInChI=1S/C9H15F2NO3S/c10-9(11,16(13,14)15)6-8(12)7-4-2-1-3-5-7/h4,8H,1-3,5-6,12H2,(H,13,14,15)
InChIKeyJAZKZEBBWYEQGJ-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.68
Rot. Bonds4

About 3-amino-3-(cyclohexen-1-yl)-1,1-difluoropropane-1-sulfonic acid

3-amino-3-(cyclohexen-1-yl)-1,1-difluoropropane-1-sulfonic acid (PubChem CID 143236351) has the molecular formula C9H15F2NO3S and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-amino-3-(cyclohexen-1-yl)-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-3-(cyclohexen-1-yl)-1,1-difluoropropane-1-sulfonic acid
PubChem CID143236351
Molecular FormulaC9H15F2NO3S
Molecular Weight255.29 g/mol
Exact Mass255.07
IUPAC Name3-amino-3-(cyclohexen-1-yl)-1,1-difluoropropane-1-sulfonic acid
SMILESNC(CC(F)(F)S(=O)(=O)O)C1=CCCCC1
InChIInChI=1S/C9H15F2NO3S/c10-9(11,16(13,14)15)6-8(12)7-4-2-1-3-5-7/h4,8H,1-3,5-6,12H2,(H,13,14,15)
InChIKeyJAZKZEBBWYEQGJ-UHFFFAOYSA-N
XLogP1.68
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-(cyclohexen-1-yl)pentan-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 138980335
N-(2-butylcyclohex-2-en-1-yl)-2-methylpropane-2-sulfonamide
CID 102388637
N-[2-(cyclohexen-1-yl)ethyl]-1,1,1-trifluoromethanesulfonamide
CID 117063867

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(cyclohexen-1-yl)-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 3-amino-3-(cyclohexen-1-yl)-1,1-difluoropropane-1-sulfonic acid (CID 143236351) is 3-amino-3-(cyclohexen-1-yl)-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-amino-3-(cyclohexen-1-yl)-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 3-amino-3-(cyclohexen-1-yl)-1,1-difluoropropane-1-sulfonic acid is NC(CC(F)(F)S(=O)(=O)O)C1=CCCCC1.
What is the InChIKey of 3-amino-3-(cyclohexen-1-yl)-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is JAZKZEBBWYEQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO3S/c10-9(11,16(13,14)15)6-8(12)7-4-2-1-3-5-7/h4,8H,1-3,5-6,12H2,(H,13,14,15).
What are the key properties of 3-amino-3-(cyclohexen-1-yl)-1,1-difluoropropane-1-sulfonic acid?
3-amino-3-(cyclohexen-1-yl)-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 255.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(cyclohexen-1-yl)-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 143236351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).