[(2S)-2-acetylsulfanyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate

C25H28F2O6S — CID 102147600

IUPAC[(2S)-2-acetylsulfanyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate
SMILESCC(=O)S[C@@H](COC(=O)c1ccccc1)C(F)(F)C(OCc1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C25H28F2O6S/c1-17(28)34-21(16-31-23(29)19-12-8-5-9-13-19)25(26,27)22(20-15-32-24(2,3)33-20)30-14-18-10-6-4-7-11-18/h4-13,20-22H,14-16H2,1-3H3/t20-,21+,22?/m1/s1
InChIKeyQWYKSLOUIBIDBI-LKXRKSRJSA-N
MW494.56 g/mol
LogP4.86
Rot. Bonds10

About [(2S)-2-acetylsulfanyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate

[(2S)-2-acetylsulfanyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate (PubChem CID 102147600) has the molecular formula C25H28F2O6S and a molecular weight of 494.56 g/mol. Its IUPAC name is [(2S)-2-acetylsulfanyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-acetylsulfanyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate
PubChem CID102147600
Molecular FormulaC25H28F2O6S
Molecular Weight494.56 g/mol
Exact Mass494.16
IUPAC Name[(2S)-2-acetylsulfanyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate
SMILESCC(=O)S[C@@H](COC(=O)c1ccccc1)C(F)(F)C(OCc1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C25H28F2O6S/c1-17(28)34-21(16-31-23(29)19-12-8-5-9-13-19)25(26,27)22(20-15-32-24(2,3)33-20)30-14-18-10-6-4-7-11-18/h4-13,20-22H,14-16H2,1-3H3/t20-,21+,22?/m1/s1
InChIKeyQWYKSLOUIBIDBI-LKXRKSRJSA-N
XLogP4.86
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetylsulfanyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate?
The IUPAC name of [(2S)-2-acetylsulfanyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate (CID 102147600) is [(2S)-2-acetylsulfanyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate.
What is the SMILES notation for [(2S)-2-acetylsulfanyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate?
The canonical SMILES for [(2S)-2-acetylsulfanyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate is CC(=O)S[C@@H](COC(=O)c1ccccc1)C(F)(F)C(OCc1ccccc1)[C@H]1COC(C)(C)O1.
What is the InChIKey of [(2S)-2-acetylsulfanyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate?
The InChIKey is QWYKSLOUIBIDBI-LKXRKSRJSA-N. The full InChI is InChI=1S/C25H28F2O6S/c1-17(28)34-21(16-31-23(29)19-12-8-5-9-13-19)25(26,27)22(20-15-32-24(2,3)33-20)30-14-18-10-6-4-7-11-18/h4-13,20-22H,14-16H2,1-3H3/t20-,21+,22?/m1/s1.
What are the key properties of [(2S)-2-acetylsulfanyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate?
[(2S)-2-acetylsulfanyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate has a molecular weight of 494.56 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetylsulfanyl-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate is sourced from PubChem (CID 102147600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).