(2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate

C14H10ClFO4S — CID 26947950

IUPAC(2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate
SMILESCC(=O)c1cccc(S(=O)(=O)Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C14H10ClFO4S/c1-9(17)10-3-2-4-12(7-10)21(18,19)20-14-6-5-11(16)8-13(14)15/h2-8H,1H3
InChIKeyWJGRHQLHBPLUCX-UHFFFAOYSA-N
MW328.75 g/mol
LogP3.45
Rot. Bonds4

About (2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate

(2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate (PubChem CID 26947950) has the molecular formula C14H10ClFO4S and a molecular weight of 328.75 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate
PubChem CID26947950
Molecular FormulaC14H10ClFO4S
Molecular Weight328.75 g/mol
Exact Mass328.00
IUPAC Name(2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate
SMILESCC(=O)c1cccc(S(=O)(=O)Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C14H10ClFO4S/c1-9(17)10-3-2-4-12(7-10)21(18,19)20-14-6-5-11(16)8-13(14)15/h2-8H,1H3
InChIKeyWJGRHQLHBPLUCX-UHFFFAOYSA-N
XLogP3.45
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3,4-difluorophenyl) 3-acetylbenzenesulfonate
CID 26943963
(2-chloro-4-fluorophenyl) 4-bromobenzenesulfonate
CID 26947930
4-(4-acetylphenyl)sulfonyloxy-3-chlorobenzoic acid
CID 9115345
(2-chloro-4-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26527276
3-acetyl-N-[3-chloro-4-(difluoromethoxy)phenyl]benzenesulfonamide
CID 2466269
(2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate
CID 26531645
(4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate
CID 30327715
(5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate
CID 26949045
(2-propanoylphenyl) 3-fluorobenzenesulfonate
CID 18170869
methyl 4-(2-acetyl-4-fluorophenoxy)sulfonylbenzoate
CID 26527751
1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone
CID 62907691
3-acetylbenzenesulfonic acid;hydrochloride
CID 174615071

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate?
The IUPAC name of (2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate (CID 26947950) is (2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate.
What is the SMILES notation for (2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate?
The canonical SMILES for (2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate is CC(=O)c1cccc(S(=O)(=O)Oc2ccc(F)cc2Cl)c1.
What is the InChIKey of (2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate?
The InChIKey is WJGRHQLHBPLUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFO4S/c1-9(17)10-3-2-4-12(7-10)21(18,19)20-14-6-5-11(16)8-13(14)15/h2-8H,1H3.
What are the key properties of (2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate?
(2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate has a molecular weight of 328.75 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate is sourced from PubChem (CID 26947950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).