ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate

C17H16F2O2S — CID 59639402

IUPACethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)SC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16F2O2S/c1-2-21-16(20)17(18,19)22-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3
InChIKeyKIIBGTLSYSHRHR-UHFFFAOYSA-N
MW322.38 g/mol
LogP4.67
Rot. Bonds6

About ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate

ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate (PubChem CID 59639402) has the molecular formula C17H16F2O2S and a molecular weight of 322.38 g/mol. Its IUPAC name is ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate
PubChem CID59639402
Molecular FormulaC17H16F2O2S
Molecular Weight322.38 g/mol
Exact Mass322.08
IUPAC Nameethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)SC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16F2O2S/c1-2-21-16(20)17(18,19)22-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3
InChIKeyKIIBGTLSYSHRHR-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate?
The IUPAC name of ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate (CID 59639402) is ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate is CCOC(=O)C(F)(F)SC(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate?
The InChIKey is KIIBGTLSYSHRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O2S/c1-2-21-16(20)17(18,19)22-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3.
What are the key properties of ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate?
ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate has a molecular weight of 322.38 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate is sourced from PubChem (CID 59639402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).