1,1-difluoro-2-oxo-2-[(4-phenylcyclohexyl)methoxy]ethanesulfonic acid

C15H18F2O5S — CID 88954556

IUPAC1,1-difluoro-2-oxo-2-[(4-phenylcyclohexyl)methoxy]ethanesulfonic acid
SMILESO=C(OCC1CCC(c2ccccc2)CC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H18F2O5S/c16-15(17,23(19,20)21)14(18)22-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,19,20,21)
InChIKeyWPFRYZJAYSOCDG-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.98
Rot. Bonds5

About 1,1-difluoro-2-oxo-2-[(4-phenylcyclohexyl)methoxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[(4-phenylcyclohexyl)methoxy]ethanesulfonic acid (PubChem CID 88954556) has the molecular formula C15H18F2O5S and a molecular weight of 348.37 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[(4-phenylcyclohexyl)methoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[(4-phenylcyclohexyl)methoxy]ethanesulfonic acid
PubChem CID88954556
Molecular FormulaC15H18F2O5S
Molecular Weight348.37 g/mol
Exact Mass348.08
IUPAC Name1,1-difluoro-2-oxo-2-[(4-phenylcyclohexyl)methoxy]ethanesulfonic acid
SMILESO=C(OCC1CCC(c2ccccc2)CC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C15H18F2O5S/c16-15(17,23(19,20)21)14(18)22-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,19,20,21)
InChIKeyWPFRYZJAYSOCDG-UHFFFAOYSA-N
XLogP2.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-oxo-2-[(4-phenylcyclohexyl)methoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[(4-phenylcyclohexyl)methoxy]ethanesulfonic acid (CID 88954556) is 1,1-difluoro-2-oxo-2-[(4-phenylcyclohexyl)methoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[(4-phenylcyclohexyl)methoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[(4-phenylcyclohexyl)methoxy]ethanesulfonic acid is O=C(OCC1CCC(c2ccccc2)CC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[(4-phenylcyclohexyl)methoxy]ethanesulfonic acid?
The InChIKey is WPFRYZJAYSOCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O5S/c16-15(17,23(19,20)21)14(18)22-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-oxo-2-[(4-phenylcyclohexyl)methoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[(4-phenylcyclohexyl)methoxy]ethanesulfonic acid has a molecular weight of 348.37 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[(4-phenylcyclohexyl)methoxy]ethanesulfonic acid is sourced from PubChem (CID 88954556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).