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

C10H20FNO3S — CID 87925510

IUPAC(2S)-2-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid
SMILESC[C@](F)(CS(=O)(=O)O)NCC1CCCCC1
InChIInChI=1S/C10H20FNO3S/c1-10(11,8-16(13,14)15)12-7-9-5-3-2-4-6-9/h9,12H,2-8H2,1H3,(H,13,14,15)/t10-/m1/s1
InChIKeyJHESRLQWXAUDEV-SNVBAGLBSA-N
MW253.34 g/mol
LogP1.73
Rot. Bonds5

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

(2S)-2-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid (PubChem CID 87925510) has the molecular formula C10H20FNO3S and a molecular weight of 253.34 g/mol. Its IUPAC name is (2S)-2-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid
PubChem CID87925510
Molecular FormulaC10H20FNO3S
Molecular Weight253.34 g/mol
Exact Mass253.11
IUPAC Name(2S)-2-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid
SMILESC[C@](F)(CS(=O)(=O)O)NCC1CCCCC1
InChIInChI=1S/C10H20FNO3S/c1-10(11,8-16(13,14)15)12-7-9-5-3-2-4-6-9/h9,12H,2-8H2,1H3,(H,13,14,15)/t10-/m1/s1
InChIKeyJHESRLQWXAUDEV-SNVBAGLBSA-N
XLogP1.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid?
The IUPAC name of (2S)-2-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid (CID 87925510) is (2S)-2-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid?
The canonical SMILES for (2S)-2-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid is C[C@](F)(CS(=O)(=O)O)NCC1CCCCC1.
What is the InChIKey of (2S)-2-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid?
The InChIKey is JHESRLQWXAUDEV-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H20FNO3S/c1-10(11,8-16(13,14)15)12-7-9-5-3-2-4-6-9/h9,12H,2-8H2,1H3,(H,13,14,15)/t10-/m1/s1.
What are the key properties of (2S)-2-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid?
(2S)-2-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid has a molecular weight of 253.34 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 87925510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).