3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid

C9H18FNO3S — CID 58691959

IUPAC3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)CNCC1CCCC1
InChIInChI=1S/C9H18FNO3S/c10-9(7-15(12,13)14)6-11-5-8-3-1-2-4-8/h8-9,11H,1-7H2,(H,12,13,14)
InChIKeyMYPBKECMLBIGQG-UHFFFAOYSA-N
MW239.31 g/mol
LogP0.99
Rot. Bonds6

About 3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid

3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid (PubChem CID 58691959) has the molecular formula C9H18FNO3S and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid
PubChem CID58691959
Molecular FormulaC9H18FNO3S
Molecular Weight239.31 g/mol
Exact Mass239.10
IUPAC Name3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)CNCC1CCCC1
InChIInChI=1S/C9H18FNO3S/c10-9(7-15(12,13)14)6-11-5-8-3-1-2-4-8/h8-9,11H,1-7H2,(H,12,13,14)
InChIKeyMYPBKECMLBIGQG-UHFFFAOYSA-N
XLogP0.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid?
The IUPAC name of 3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid (CID 58691959) is 3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid is O=S(=O)(O)CC(F)CNCC1CCCC1.
What is the InChIKey of 3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid?
The InChIKey is MYPBKECMLBIGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNO3S/c10-9(7-15(12,13)14)6-11-5-8-3-1-2-4-8/h8-9,11H,1-7H2,(H,12,13,14).
What are the key properties of 3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid?
3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid has a molecular weight of 239.31 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 58691959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).