benzhydryl 2-chloro-2-(2,2-difluoroethylsulfanyl)acetate

C17H15ClF2O2S — CID 10428379

IUPACbenzhydryl 2-chloro-2-(2,2-difluoroethylsulfanyl)acetate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C(Cl)SCC(F)F
InChIInChI=1S/C17H15ClF2O2S/c18-16(23-11-14(19)20)17(21)22-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-16H,11H2
InChIKeyQXSZCZWCOMKJBN-UHFFFAOYSA-N
MW356.82 g/mol
LogP4.88
Rot. Bonds7

About benzhydryl 2-chloro-2-(2,2-difluoroethylsulfanyl)acetate

benzhydryl 2-chloro-2-(2,2-difluoroethylsulfanyl)acetate (PubChem CID 10428379) has the molecular formula C17H15ClF2O2S and a molecular weight of 356.82 g/mol. Its IUPAC name is benzhydryl 2-chloro-2-(2,2-difluoroethylsulfanyl)acetate.

Molecular Properties

Compound Namebenzhydryl 2-chloro-2-(2,2-difluoroethylsulfanyl)acetate
PubChem CID10428379
Molecular FormulaC17H15ClF2O2S
Molecular Weight356.82 g/mol
Exact Mass356.04
IUPAC Namebenzhydryl 2-chloro-2-(2,2-difluoroethylsulfanyl)acetate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C(Cl)SCC(F)F
InChIInChI=1S/C17H15ClF2O2S/c18-16(23-11-14(19)20)17(21)22-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-16H,11H2
InChIKeyQXSZCZWCOMKJBN-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3,3-Difluoro-1-phenyl-2-[(2-phenyl-1,3-dithian-2-yl)methyl]prop-2-enyl] acetate
CID 11122651
[(E,4S)-4,5-bis(phenylmethoxy)pent-2-enyl] 2-chloro-2,2-difluoroacetate
CID 24755289
[(E,2S)-1,5-bis(phenylmethoxy)pent-3-en-2-yl] 2-chloro-2,2-difluoroacetate
CID 25242184
[(Z,1S)-2,3-difluoro-1-phenylprop-2-enyl] 2-chloroacetate
CID 101069431
Trifluoromethyl 2-[5-(chloromethyl)-2-phenyl-1,3-oxathiolan-2-yl]-2-phenylacetate
CID 134869597
[2-Benzylsulfanyl-1-(4-fluorophenyl)ethyl] acetate
CID 135034857
Benzyl 2-chloro-2-(pentafluoro-lambda6-sulfanyl)acetate
CID 176437622
[1-Phenyl-2-(trifluoromethylsulfanyl)ethyl] acetate
CID 176438272
(1-Phenyl-2-phenylsulfanylethyl) 2,2,2-trifluoroacetate
CID 10711217
(2,2,2-Trifluoro-1-phenylethyl) 2-chloroacetate
CID 14113254
5-(Chloromethyl)-2-(4-fluorophenyl)-2-phenyl-1,3-oxathiolane
CID 86678044
(1-Chloro-3,3,3-trifluoro-2-phenylmethoxypropyl)sulfanylbenzene
CID 139618229

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-chloro-2-(2,2-difluoroethylsulfanyl)acetate?
The IUPAC name of benzhydryl 2-chloro-2-(2,2-difluoroethylsulfanyl)acetate (CID 10428379) is benzhydryl 2-chloro-2-(2,2-difluoroethylsulfanyl)acetate.
What is the SMILES notation for benzhydryl 2-chloro-2-(2,2-difluoroethylsulfanyl)acetate?
The canonical SMILES for benzhydryl 2-chloro-2-(2,2-difluoroethylsulfanyl)acetate is O=C(OC(c1ccccc1)c1ccccc1)C(Cl)SCC(F)F.
What is the InChIKey of benzhydryl 2-chloro-2-(2,2-difluoroethylsulfanyl)acetate?
The InChIKey is QXSZCZWCOMKJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2O2S/c18-16(23-11-14(19)20)17(21)22-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-16H,11H2.
What are the key properties of benzhydryl 2-chloro-2-(2,2-difluoroethylsulfanyl)acetate?
benzhydryl 2-chloro-2-(2,2-difluoroethylsulfanyl)acetate has a molecular weight of 356.82 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-chloro-2-(2,2-difluoroethylsulfanyl)acetate is sourced from PubChem (CID 10428379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).