2-(dicyclohexylamino)-1-fluoro-2-oxoethanesulfonic acid

C14H24FNO4S — CID 90268269

IUPAC2-(dicyclohexylamino)-1-fluoro-2-oxoethanesulfonic acid
SMILESO=C(C(F)S(=O)(=O)O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C14H24FNO4S/c15-13(21(18,19)20)14(17)16(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-13H,1-10H2,(H,18,19,20)
InChIKeyQHTNLJICAGVDAL-UHFFFAOYSA-N
MW321.41 g/mol
LogP2.66
Rot. Bonds4

About 2-(dicyclohexylamino)-1-fluoro-2-oxoethanesulfonic acid

2-(dicyclohexylamino)-1-fluoro-2-oxoethanesulfonic acid (PubChem CID 90268269) has the molecular formula C14H24FNO4S and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-(dicyclohexylamino)-1-fluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(dicyclohexylamino)-1-fluoro-2-oxoethanesulfonic acid
PubChem CID90268269
Molecular FormulaC14H24FNO4S
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC Name2-(dicyclohexylamino)-1-fluoro-2-oxoethanesulfonic acid
SMILESO=C(C(F)S(=O)(=O)O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C14H24FNO4S/c15-13(21(18,19)20)14(17)16(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-13H,1-10H2,(H,18,19,20)
InChIKeyQHTNLJICAGVDAL-UHFFFAOYSA-N
XLogP2.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.66
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 2-(dicyclohexylamino)-1-fluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-(dicyclohexylamino)-1-fluoro-2-oxoethanesulfonic acid (CID 90268269) is 2-(dicyclohexylamino)-1-fluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(dicyclohexylamino)-1-fluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(dicyclohexylamino)-1-fluoro-2-oxoethanesulfonic acid is O=C(C(F)S(=O)(=O)O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2-(dicyclohexylamino)-1-fluoro-2-oxoethanesulfonic acid?
The InChIKey is QHTNLJICAGVDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24FNO4S/c15-13(21(18,19)20)14(17)16(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-13H,1-10H2,(H,18,19,20).
What are the key properties of 2-(dicyclohexylamino)-1-fluoro-2-oxoethanesulfonic acid?
2-(dicyclohexylamino)-1-fluoro-2-oxoethanesulfonic acid has a molecular weight of 321.41 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dicyclohexylamino)-1-fluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 90268269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).