(2S)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid

C10H20FNO3S — CID 58691926

IUPAC(2S)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@@H](F)CNCC1CCCCC1
InChIInChI=1S/C10H20FNO3S/c11-10(8-16(13,14)15)7-12-6-9-4-2-1-3-5-9/h9-10,12H,1-8H2,(H,13,14,15)/t10-/m0/s1
InChIKeyRRAHVCBEDMJYRI-JTQLQIEISA-N
MW253.34 g/mol
LogP1.38
Rot. Bonds6

About (2S)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid

(2S)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid (PubChem CID 58691926) has the molecular formula C10H20FNO3S and a molecular weight of 253.34 g/mol. Its IUPAC name is (2S)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid
PubChem CID58691926
Molecular FormulaC10H20FNO3S
Molecular Weight253.34 g/mol
Exact Mass253.11
IUPAC Name(2S)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@@H](F)CNCC1CCCCC1
InChIInChI=1S/C10H20FNO3S/c11-10(8-16(13,14)15)7-12-6-9-4-2-1-3-5-9/h9-10,12H,1-8H2,(H,13,14,15)/t10-/m0/s1
InChIKeyRRAHVCBEDMJYRI-JTQLQIEISA-N
XLogP1.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.38
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

4-(2-Sulfosulfanylethylamino)butylcyclohexane
CID 100696
Ethanethiol, 2-(5-cyclohexylpentyl)amino-, hydrogen sulfate (ester)
CID 96765
Ethanethiol, 2-(3-cyclohexylpropyl)amino-, hydrogen sulfate (ester)
CID 210274
Ethanethiol, 2-(cyclohexylmethyl)amino-, hydrogen sulfate (ester)
CID 210271
Ethanethiol, 2-(2-cyclohexylethyl)amino-, hydrogen sulfate (ester)
CID 210272
Ethanethiol, 2-(6-cyclohexylhexyl)amino-, hydrogen sulfate (ester)
CID 210285
Trans-(4-(methylamino)cyclohexyl)methanesulfonic acid
CID 130297570
2-[(Cyclohexylmethyl)amino]ethanesulfonic Acid
CID 66553101
2-(Cyclohexylmethylazaniumyl)ethanesulfonate
CID 152757612
2-((2-Ethylhexyl)amino)ethanesulphonic acid
CID 3023955
(2R)-3-(cyclohexylamino)-2-fluoropropane-1-sulfonic acid
CID 11528835
(2R,3R)-3-amino-3-cyclohexyl-2-fluoropropane-1-sulfonic acid
CID 11564958

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid?
The IUPAC name of (2S)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid (CID 58691926) is (2S)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid.
What is the SMILES notation for (2S)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid?
The canonical SMILES for (2S)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid is O=S(=O)(O)C[C@@H](F)CNCC1CCCCC1.
What is the InChIKey of (2S)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid?
The InChIKey is RRAHVCBEDMJYRI-JTQLQIEISA-N. The full InChI is InChI=1S/C10H20FNO3S/c11-10(8-16(13,14)15)7-12-6-9-4-2-1-3-5-9/h9-10,12H,1-8H2,(H,13,14,15)/t10-/m0/s1.
What are the key properties of (2S)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid?
(2S)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid has a molecular weight of 253.34 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 58691926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).