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

C9H18FNO3S — CID 87845979

IUPAC(2S)-1-(cyclopentylmethylamino)-2-fluoropropane-2-sulfonic acid
SMILESC[C@@](F)(CNCC1CCCC1)S(=O)(=O)O
InChIInChI=1S/C9H18FNO3S/c1-9(10,15(12,13)14)7-11-6-8-4-2-3-5-8/h8,11H,2-7H2,1H3,(H,12,13,14)/t9-/m0/s1
InChIKeyRAYIBIZBKJYJFH-VIFPVBQESA-N
MW239.31 g/mol
LogP1.34
Rot. Bonds5

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

(2S)-1-(cyclopentylmethylamino)-2-fluoropropane-2-sulfonic acid (PubChem CID 87845979) has the molecular formula C9H18FNO3S and a molecular weight of 239.31 g/mol. Its IUPAC name is (2S)-1-(cyclopentylmethylamino)-2-fluoropropane-2-sulfonic acid.

Molecular Properties

Compound Name(2S)-1-(cyclopentylmethylamino)-2-fluoropropane-2-sulfonic acid
PubChem CID87845979
Molecular FormulaC9H18FNO3S
Molecular Weight239.31 g/mol
Exact Mass239.10
IUPAC Name(2S)-1-(cyclopentylmethylamino)-2-fluoropropane-2-sulfonic acid
SMILESC[C@@](F)(CNCC1CCCC1)S(=O)(=O)O
InChIInChI=1S/C9H18FNO3S/c1-9(10,15(12,13)14)7-11-6-8-4-2-3-5-8/h8,11H,2-7H2,1H3,(H,12,13,14)/t9-/m0/s1
InChIKeyRAYIBIZBKJYJFH-VIFPVBQESA-N
XLogP1.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.34
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 (2S)-1-(cyclopentylmethylamino)-2-fluoropropane-2-sulfonic acid?
The IUPAC name of (2S)-1-(cyclopentylmethylamino)-2-fluoropropane-2-sulfonic acid (CID 87845979) is (2S)-1-(cyclopentylmethylamino)-2-fluoropropane-2-sulfonic acid.
What is the SMILES notation for (2S)-1-(cyclopentylmethylamino)-2-fluoropropane-2-sulfonic acid?
The canonical SMILES for (2S)-1-(cyclopentylmethylamino)-2-fluoropropane-2-sulfonic acid is C[C@@](F)(CNCC1CCCC1)S(=O)(=O)O.
What is the InChIKey of (2S)-1-(cyclopentylmethylamino)-2-fluoropropane-2-sulfonic acid?
The InChIKey is RAYIBIZBKJYJFH-VIFPVBQESA-N. The full InChI is InChI=1S/C9H18FNO3S/c1-9(10,15(12,13)14)7-11-6-8-4-2-3-5-8/h8,11H,2-7H2,1H3,(H,12,13,14)/t9-/m0/s1.
What are the key properties of (2S)-1-(cyclopentylmethylamino)-2-fluoropropane-2-sulfonic acid?
(2S)-1-(cyclopentylmethylamino)-2-fluoropropane-2-sulfonic acid has a molecular weight of 239.31 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(cyclopentylmethylamino)-2-fluoropropane-2-sulfonic acid is sourced from PubChem (CID 87845979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).