2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid

C9H7ClF2O5S — CID 129070682

IUPAC2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClF2O5S/c10-7-3-1-6(2-4-7)8(13)17-5-9(11,12)18(14,15)16/h1-4H,5H2,(H,14,15,16)
InChIKeyQGXLLVUFUHFEQM-UHFFFAOYSA-N
MW300.67 g/mol
LogP1.98
Rot. Bonds4

About 2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid

2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid (PubChem CID 129070682) has the molecular formula C9H7ClF2O5S and a molecular weight of 300.67 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid
PubChem CID129070682
Molecular FormulaC9H7ClF2O5S
Molecular Weight300.67 g/mol
Exact Mass299.97
IUPAC Name2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClF2O5S/c10-7-3-1-6(2-4-7)8(13)17-5-9(11,12)18(14,15)16/h1-4H,5H2,(H,14,15,16)
InChIKeyQGXLLVUFUHFEQM-UHFFFAOYSA-N
XLogP1.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.67
LogP ≤ 51.98
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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Related Compounds

sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride
CID 173069653
1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid
CID 129070107
1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid
CID 176808014
(2-hydroxy-2-methylpropyl) 4-chlorobenzoate
CID 139815240
(4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate
CID 138965693
2-(4-chlorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070567
1,1-difluoro-2-[6-(oxiran-2-yl)naphthalene-2-carbonyl]oxyethanesulfonic acid
CID 164777509
1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid
CID 159099553
(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354
2-sulfanylethyl 4-chlorobenzoate
CID 20559900
1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
CID 59318562
1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate
CID 59283781

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid (CID 129070682) is 2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is QGXLLVUFUHFEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O5S/c10-7-3-1-6(2-4-7)8(13)17-5-9(11,12)18(14,15)16/h1-4H,5H2,(H,14,15,16).
What are the key properties of 2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid?
2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 300.67 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 129070682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).