phenyl 4-(benzenesulfonyl)-4,4-difluorobutanoate

C16H14F2O4S — CID 163297767

IUPACphenyl 4-(benzenesulfonyl)-4,4-difluorobutanoate
SMILESO=C(CCC(F)(F)S(=O)(=O)c1ccccc1)Oc1ccccc1
InChIInChI=1S/C16H14F2O4S/c17-16(18,23(20,21)14-9-5-2-6-10-14)12-11-15(19)22-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyFVFBIDDRIOXSBT-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.44
Rot. Bonds6

About phenyl 4-(benzenesulfonyl)-4,4-difluorobutanoate

phenyl 4-(benzenesulfonyl)-4,4-difluorobutanoate (PubChem CID 163297767) has the molecular formula C16H14F2O4S and a molecular weight of 340.35 g/mol. Its IUPAC name is phenyl 4-(benzenesulfonyl)-4,4-difluorobutanoate.

Molecular Properties

Compound Namephenyl 4-(benzenesulfonyl)-4,4-difluorobutanoate
PubChem CID163297767
Molecular FormulaC16H14F2O4S
Molecular Weight340.35 g/mol
Exact Mass340.06
IUPAC Namephenyl 4-(benzenesulfonyl)-4,4-difluorobutanoate
SMILESO=C(CCC(F)(F)S(=O)(=O)c1ccccc1)Oc1ccccc1
InChIInChI=1S/C16H14F2O4S/c17-16(18,23(20,21)14-9-5-2-6-10-14)12-11-15(19)22-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyFVFBIDDRIOXSBT-UHFFFAOYSA-N
XLogP3.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-({4-[(2,3,3-Trichloroacryloyl)oxy]phenyl}sulfonyl)phenyl 2,3,3-trichloroacrylate
CID 2774892
Sulfonyldi(4,1-phenylene) diacetate
CID 228533
2,2-Dimethyl-propionic acid 4-[4-(2,2-dimethyl-propionyloxy)-benzenesulfonyl]-phenyl ester
CID 14010416
(3R)-4,4-Difluoro-3-((4-methoxyphenyl)sulfonyl)butanoic acid
CID 16129580
[4-(4-Carboxymethanesulfonyl-phenoxy)-benzenesulfonyl]-acetic acid
CID 656313
4-Methyl-4-{4-[4-(2-methyl-4-oxo-pentane-2-sulfonyl)-phenoxy]-benzenesulfonyl}-pentan-2-one
CID 1121835
(3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonylbutanoate
CID 24916934
2-[[4-[4-(Trifluoromethoxy)phenoxy]phenyl]sulfonylmethyl]thiirane
CID 70692840
2,2-Dimethyl-propionic acid 4-(4-hydroxy-benzenesulfonyl)-phenyl ester
CID 14010418
4-{4-[4-(3-Oxo-butane-1-sulfonyl)-phenoxy]-benzenesulfonyl}-butan-2-one
CID 1121839
Bis-[p-(fluoro-sulfonyl)-phenyl]-succinate
CID 285223
Bis(4-allyloxyphenyl)sulfone
CID 257484

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(benzenesulfonyl)-4,4-difluorobutanoate?
The IUPAC name of phenyl 4-(benzenesulfonyl)-4,4-difluorobutanoate (CID 163297767) is phenyl 4-(benzenesulfonyl)-4,4-difluorobutanoate.
What is the SMILES notation for phenyl 4-(benzenesulfonyl)-4,4-difluorobutanoate?
The canonical SMILES for phenyl 4-(benzenesulfonyl)-4,4-difluorobutanoate is O=C(CCC(F)(F)S(=O)(=O)c1ccccc1)Oc1ccccc1.
What is the InChIKey of phenyl 4-(benzenesulfonyl)-4,4-difluorobutanoate?
The InChIKey is FVFBIDDRIOXSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O4S/c17-16(18,23(20,21)14-9-5-2-6-10-14)12-11-15(19)22-13-7-3-1-4-8-13/h1-10H,11-12H2.
What are the key properties of phenyl 4-(benzenesulfonyl)-4,4-difluorobutanoate?
phenyl 4-(benzenesulfonyl)-4,4-difluorobutanoate has a molecular weight of 340.35 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(benzenesulfonyl)-4,4-difluorobutanoate is sourced from PubChem (CID 163297767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).