(3,4-difluorophenyl) 3-acetylbenzenesulfonate

C14H10F2O4S — CID 26943963

IUPAC(3,4-difluorophenyl) 3-acetylbenzenesulfonate
SMILESCC(=O)c1cccc(S(=O)(=O)Oc2ccc(F)c(F)c2)c1
InChIInChI=1S/C14H10F2O4S/c1-9(17)10-3-2-4-12(7-10)21(18,19)20-11-5-6-13(15)14(16)8-11/h2-8H,1H3
InChIKeyJFXVTEXGSXBIIY-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.94
Rot. Bonds4

About (3,4-difluorophenyl) 3-acetylbenzenesulfonate

(3,4-difluorophenyl) 3-acetylbenzenesulfonate (PubChem CID 26943963) has the molecular formula C14H10F2O4S and a molecular weight of 312.29 g/mol. Its IUPAC name is (3,4-difluorophenyl) 3-acetylbenzenesulfonate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 3-acetylbenzenesulfonate
PubChem CID26943963
Molecular FormulaC14H10F2O4S
Molecular Weight312.29 g/mol
Exact Mass312.03
IUPAC Name(3,4-difluorophenyl) 3-acetylbenzenesulfonate
SMILESCC(=O)c1cccc(S(=O)(=O)Oc2ccc(F)c(F)c2)c1
InChIInChI=1S/C14H10F2O4S/c1-9(17)10-3-2-4-12(7-10)21(18,19)20-11-5-6-13(15)14(16)8-11/h2-8H,1H3
InChIKeyJFXVTEXGSXBIIY-UHFFFAOYSA-N
XLogP2.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.94
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

(2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate
CID 26947950
(3-acetylphenyl) 5-bromo-2-fluorobenzenesulfonate
CID 52821065
(3,4-difluorophenyl) 4-methylsulfonylbenzenesulfonate
CID 31534432
methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
CID 31758187
(3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate
CID 24525642
(3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate
CID 52746589
(3-acetylphenyl) 2,4,6-trichlorobenzenesulfonate
CID 55908463
methyl 3-(3-methoxyphenoxy)sulfonylbenzoate
CID 31701900
3-acetylbenzenesulfonic acid;hydrochloride
CID 174615071
(3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate
CID 39794864
methyl 3-(3-iodophenoxy)sulfonylbenzoate
CID 31758191
(3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 51544921

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 3-acetylbenzenesulfonate?
The IUPAC name of (3,4-difluorophenyl) 3-acetylbenzenesulfonate (CID 26943963) is (3,4-difluorophenyl) 3-acetylbenzenesulfonate.
What is the SMILES notation for (3,4-difluorophenyl) 3-acetylbenzenesulfonate?
The canonical SMILES for (3,4-difluorophenyl) 3-acetylbenzenesulfonate is CC(=O)c1cccc(S(=O)(=O)Oc2ccc(F)c(F)c2)c1.
What is the InChIKey of (3,4-difluorophenyl) 3-acetylbenzenesulfonate?
The InChIKey is JFXVTEXGSXBIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2O4S/c1-9(17)10-3-2-4-12(7-10)21(18,19)20-11-5-6-13(15)14(16)8-11/h2-8H,1H3.
What are the key properties of (3,4-difluorophenyl) 3-acetylbenzenesulfonate?
(3,4-difluorophenyl) 3-acetylbenzenesulfonate has a molecular weight of 312.29 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 3-acetylbenzenesulfonate is sourced from PubChem (CID 26943963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).