3-(cyclohexylamino)-2,2-difluoropropane-1-sulfonic acid

C9H17F2NO3S — CID 58691992

IUPAC3-(cyclohexylamino)-2,2-difluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CNC1CCCCC1
InChIInChI=1S/C9H17F2NO3S/c10-9(11,7-16(13,14)15)6-12-8-4-2-1-3-5-8/h8,12H,1-7H2,(H,13,14,15)
InChIKeyAOVRNNAROHORAU-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.43
Rot. Bonds5

About 3-(cyclohexylamino)-2,2-difluoropropane-1-sulfonic acid

3-(cyclohexylamino)-2,2-difluoropropane-1-sulfonic acid (PubChem CID 58691992) has the molecular formula C9H17F2NO3S and a molecular weight of 257.30 g/mol. Its IUPAC name is 3-(cyclohexylamino)-2,2-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(cyclohexylamino)-2,2-difluoropropane-1-sulfonic acid
PubChem CID58691992
Molecular FormulaC9H17F2NO3S
Molecular Weight257.30 g/mol
Exact Mass257.09
IUPAC Name3-(cyclohexylamino)-2,2-difluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CNC1CCCCC1
InChIInChI=1S/C9H17F2NO3S/c10-9(11,7-16(13,14)15)6-12-8-4-2-1-3-5-8/h8,12H,1-7H2,(H,13,14,15)
InChIKeyAOVRNNAROHORAU-UHFFFAOYSA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.43
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

3-(Cyclohexylamino)-1-propanesulfonic acid
CID 70815
2-(Cyclohexylamino)ethanesulfonic acid
CID 66898
2-(Cyclohexylazaniumyl)ethanesulfonate
CID 3852474
4-(Cyclohexylamino)butane-1-sulfonic acid
CID 11207078
3-(Cyclohexylazaniumyl)propane-1-sulfonate
CID 12546061
2-(Cyclohexylamino)-1-propanesulfonic acid
CID 19790457
Sodium 3-(cyclohexylamino)propane-1-sulfonate
CID 23666801
Ethanesulfonic acid, 2-(cyclohexylamino)-, sodium salt (1:1)
CID 23666805
Cyclohexyl(2-sulfoethyl)azanium
CID 100976499
2-(Cyclohexylamino)ethanesulfinic acid
CID 42627234
Cyclohexylaminoethanesulfonic acid
CID 20446343
1-(Cyclohexylamino)propane-1-sulfonic acid
CID 20542553

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-2,2-difluoropropane-1-sulfonic acid?
The IUPAC name of 3-(cyclohexylamino)-2,2-difluoropropane-1-sulfonic acid (CID 58691992) is 3-(cyclohexylamino)-2,2-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(cyclohexylamino)-2,2-difluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(cyclohexylamino)-2,2-difluoropropane-1-sulfonic acid is O=S(=O)(O)CC(F)(F)CNC1CCCCC1.
What is the InChIKey of 3-(cyclohexylamino)-2,2-difluoropropane-1-sulfonic acid?
The InChIKey is AOVRNNAROHORAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO3S/c10-9(11,7-16(13,14)15)6-12-8-4-2-1-3-5-8/h8,12H,1-7H2,(H,13,14,15).
What are the key properties of 3-(cyclohexylamino)-2,2-difluoropropane-1-sulfonic acid?
3-(cyclohexylamino)-2,2-difluoropropane-1-sulfonic acid has a molecular weight of 257.30 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-2,2-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 58691992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).