1,1-difluoro-2-(2-morpholin-4-ylcyclohexanecarbonyl)oxyethanesulfonic acid

C13H21F2NO6S — CID 88869560

IUPAC1,1-difluoro-2-(2-morpholin-4-ylcyclohexanecarbonyl)oxyethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1CCCCC1N1CCOCC1
InChIInChI=1S/C13H21F2NO6S/c14-13(15,23(18,19)20)9-22-12(17)10-3-1-2-4-11(10)16-5-7-21-8-6-16/h10-11H,1-9H2,(H,18,19,20)
InChIKeyHNRKYBBEQCPSSB-UHFFFAOYSA-N
MW357.38 g/mol
LogP0.90
Rot. Bonds5

About 1,1-difluoro-2-(2-morpholin-4-ylcyclohexanecarbonyl)oxyethanesulfonic acid

1,1-difluoro-2-(2-morpholin-4-ylcyclohexanecarbonyl)oxyethanesulfonic acid (PubChem CID 88869560) has the molecular formula C13H21F2NO6S and a molecular weight of 357.38 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-morpholin-4-ylcyclohexanecarbonyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(2-morpholin-4-ylcyclohexanecarbonyl)oxyethanesulfonic acid
PubChem CID88869560
Molecular FormulaC13H21F2NO6S
Molecular Weight357.38 g/mol
Exact Mass357.11
IUPAC Name1,1-difluoro-2-(2-morpholin-4-ylcyclohexanecarbonyl)oxyethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1CCCCC1N1CCOCC1
InChIInChI=1S/C13H21F2NO6S/c14-13(15,23(18,19)20)9-22-12(17)10-3-1-2-4-11(10)16-5-7-21-8-6-16/h10-11H,1-9H2,(H,18,19,20)
InChIKeyHNRKYBBEQCPSSB-UHFFFAOYSA-N
XLogP0.90
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1,1-difluoro-2-(2-morpholin-4-ylcyclohexanecarbonyl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(2-morpholin-4-ylcyclohexanecarbonyl)oxyethanesulfonic acid (CID 88869560) is 1,1-difluoro-2-(2-morpholin-4-ylcyclohexanecarbonyl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(2-morpholin-4-ylcyclohexanecarbonyl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(2-morpholin-4-ylcyclohexanecarbonyl)oxyethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)C1CCCCC1N1CCOCC1.
What is the InChIKey of 1,1-difluoro-2-(2-morpholin-4-ylcyclohexanecarbonyl)oxyethanesulfonic acid?
The InChIKey is HNRKYBBEQCPSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO6S/c14-13(15,23(18,19)20)9-22-12(17)10-3-1-2-4-11(10)16-5-7-21-8-6-16/h10-11H,1-9H2,(H,18,19,20).
What are the key properties of 1,1-difluoro-2-(2-morpholin-4-ylcyclohexanecarbonyl)oxyethanesulfonic acid?
1,1-difluoro-2-(2-morpholin-4-ylcyclohexanecarbonyl)oxyethanesulfonic acid has a molecular weight of 357.38 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-morpholin-4-ylcyclohexanecarbonyl)oxyethanesulfonic acid is sourced from PubChem (CID 88869560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).