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

C10H20FNO3S — CID 141149023

IUPAC1-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid
SMILESCC(F)C(NCC1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C10H20FNO3S/c1-8(11)10(16(13,14)15)12-7-9-5-3-2-4-6-9/h8-10,12H,2-7H2,1H3,(H,13,14,15)
InChIKeyRAOYBFFGLAWQMT-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.73
Rot. Bonds5

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

1-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid (PubChem CID 141149023) has the molecular formula C10H20FNO3S and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name1-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid
PubChem CID141149023
Molecular FormulaC10H20FNO3S
Molecular Weight253.34 g/mol
Exact Mass253.11
IUPAC Name1-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid
SMILESCC(F)C(NCC1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C10H20FNO3S/c1-8(11)10(16(13,14)15)12-7-9-5-3-2-4-6-9/h8-10,12H,2-7H2,1H3,(H,13,14,15)
InChIKeyRAOYBFFGLAWQMT-UHFFFAOYSA-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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 210271
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CID 130297570
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CID 66553101
CID 66553101
CID 152757612
CID 152757612
CID 3023955
CID 3023955
CID 58691850
CID 58691850
CID 58691855
CID 58691855
CID 58691867
CID 58691867
CID 58691921
CID 58691921
CID 58691926
CID 58691926
CID 58691929
CID 58691929
CID 58691932
CID 58691932

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid?
The IUPAC name of 1-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid (CID 141149023) is 1-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid.
What is the SMILES notation for 1-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid?
The canonical SMILES for 1-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid is CC(F)C(NCC1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 1-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid?
The InChIKey is RAOYBFFGLAWQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20FNO3S/c1-8(11)10(16(13,14)15)12-7-9-5-3-2-4-6-9/h8-10,12H,2-7H2,1H3,(H,13,14,15).
What are the key properties of 1-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid?
1-(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 1-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 141149023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).