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

C9H17F2NO3S — CID 58691938

IUPAC3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CNCC1CCCC1
InChIInChI=1S/C9H17F2NO3S/c10-9(11,7-16(13,14)15)6-12-5-8-3-1-2-4-8/h8,12H,1-7H2,(H,13,14,15)
InChIKeyGOGDJHFLTSHXMZ-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.29
Rot. Bonds6

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

3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfonic acid (PubChem CID 58691938) has the molecular formula C9H17F2NO3S and a molecular weight of 257.30 g/mol. Its IUPAC name is 3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfonic acid
PubChem CID58691938
Molecular FormulaC9H17F2NO3S
Molecular Weight257.30 g/mol
Exact Mass257.09
IUPAC Name3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CNCC1CCCC1
InChIInChI=1S/C9H17F2NO3S/c10-9(11,7-16(13,14)15)6-12-5-8-3-1-2-4-8/h8,12H,1-7H2,(H,13,14,15)
InChIKeyGOGDJHFLTSHXMZ-UHFFFAOYSA-N
XLogP1.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.29
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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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfonic acid?
The IUPAC name of 3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfonic acid (CID 58691938) is 3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfonic acid is O=S(=O)(O)CC(F)(F)CNCC1CCCC1.
What is the InChIKey of 3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfonic acid?
The InChIKey is GOGDJHFLTSHXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO3S/c10-9(11,7-16(13,14)15)6-12-5-8-3-1-2-4-8/h8,12H,1-7H2,(H,13,14,15).
What are the key properties of 3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfonic acid?
3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfonic acid has a molecular weight of 257.30 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethylamino)-2,2-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 58691938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).