1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxobutane-2-sulfonic acid

C11H20FNO4S — CID 139294096

IUPAC1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxobutane-2-sulfonic acid
SMILESCCC(F)(C(=O)N(C)C1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C11H20FNO4S/c1-3-11(12,18(15,16)17)10(14)13(2)9-7-5-4-6-8-9/h9H,3-8H2,1-2H3,(H,15,16,17)
InChIKeyZHDQMSHHSUOAEX-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.74
Rot. Bonds4

About 1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxobutane-2-sulfonic acid

1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxobutane-2-sulfonic acid (PubChem CID 139294096) has the molecular formula C11H20FNO4S and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxobutane-2-sulfonic acid
PubChem CID139294096
Molecular FormulaC11H20FNO4S
Molecular Weight281.35 g/mol
Exact Mass281.11
IUPAC Name1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxobutane-2-sulfonic acid
SMILESCCC(F)(C(=O)N(C)C1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C11H20FNO4S/c1-3-11(12,18(15,16)17)10(14)13(2)9-7-5-4-6-8-9/h9H,3-8H2,1-2H3,(H,15,16,17)
InChIKeyZHDQMSHHSUOAEX-UHFFFAOYSA-N
XLogP1.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
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 1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxobutane-2-sulfonic acid?
The IUPAC name of 1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxobutane-2-sulfonic acid (CID 139294096) is 1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxobutane-2-sulfonic acid.
What is the SMILES notation for 1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxobutane-2-sulfonic acid?
The canonical SMILES for 1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxobutane-2-sulfonic acid is CCC(F)(C(=O)N(C)C1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxobutane-2-sulfonic acid?
The InChIKey is ZHDQMSHHSUOAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FNO4S/c1-3-11(12,18(15,16)17)10(14)13(2)9-7-5-4-6-8-9/h9H,3-8H2,1-2H3,(H,15,16,17).
What are the key properties of 1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxobutane-2-sulfonic acid?
1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxobutane-2-sulfonic acid has a molecular weight of 281.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexyl(methyl)amino]-2-fluoro-1-oxobutane-2-sulfonic acid is sourced from PubChem (CID 139294096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).