(triphenyl-λ4-sulfanyl) 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate

C27H26F2O4S — CID 140567464

IUPAC(triphenyl-λ4-sulfanyl) 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate
SMILESC=C(C)C(=O)OC(CC)C(F)(F)C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26F2O4S/c1-4-24(32-25(30)20(2)3)27(28,29)26(31)33-34(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24H,2,4H2,1,3H3
InChIKeyRQLRVQHRVQIPPK-UHFFFAOYSA-N
MW484.56 g/mol
LogP6.96
Rot. Bonds9

About (triphenyl-λ4-sulfanyl) 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate

(triphenyl-λ4-sulfanyl) 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate (PubChem CID 140567464) has the molecular formula C27H26F2O4S and a molecular weight of 484.56 g/mol. Its IUPAC name is (triphenyl-λ4-sulfanyl) 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate.

Molecular Properties

Compound Name(triphenyl-λ4-sulfanyl) 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate
PubChem CID140567464
Molecular FormulaC27H26F2O4S
Molecular Weight484.56 g/mol
Exact Mass484.15
IUPAC Name(triphenyl-λ4-sulfanyl) 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate
SMILESC=C(C)C(=O)OC(CC)C(F)(F)C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26F2O4S/c1-4-24(32-25(30)20(2)3)27(28,29)26(31)33-34(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24H,2,4H2,1,3H3
InChIKeyRQLRVQHRVQIPPK-UHFFFAOYSA-N
XLogP6.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Triphenylsulfonium 1,1,2-trifluoro-4-(methacryloyloxy)butane-1-sulfonate
CID 46737778
1,1,3,3,3-Pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate triphenylsulfonium
CID 86619922
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(4-methacryloyloxy-butyryloxy)-propane-1-sulfonate
CID 86639511
Triphenylsulfonium 1,1,2,2-tetrafluoro-4-(2-methylacryloyloxy)-butane-1-sulfinate
CID 86639889
Triphenylsulfonium 1,1-difluoro-2-(2-methyl-acryloyloxy)-ethane-1-sulfonate
CID 86648110
Triphenylsulfonium 2-[3-(methacryloyloxy)-2,2-difluoro-n-pentanoyl]-1,1-difluoroethanesulfonate
CID 86655551
Triphenylsulfonium 2,2-difluoro-3-methacryloyloxypentanoate
CID 86657208
Triphenylsulfonium 1,1,2,2-tetrafluoro-4-(methacryloyloxy)butane-1-sulfonate
CID 86660804
4-Fluorophenyldiphenylsulfonium 1,1,3,3,3-pentafluoro-2-(methacryloyloxy)propane-1-sulfonate
CID 86665358
Triphenylsulfonium 2-[3-(methacryloyloxy)-2,2-difluoro-n-pentanoyloxy]-1,1-difluoroethanesulfonate
CID 86762285
[3,3,4,4-Tetrafluoro-4-(triphenyl-lambda4-sulfanyl)oxysulfonylbutyl] 2-methylprop-2-enoate
CID 87083647
[2,2-Difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate
CID 87083672

Frequently Asked Questions

What is the IUPAC name of (triphenyl-λ4-sulfanyl) 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate?
The IUPAC name of (triphenyl-λ4-sulfanyl) 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate (CID 140567464) is (triphenyl-λ4-sulfanyl) 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate.
What is the SMILES notation for (triphenyl-λ4-sulfanyl) 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate?
The canonical SMILES for (triphenyl-λ4-sulfanyl) 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate is C=C(C)C(=O)OC(CC)C(F)(F)C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (triphenyl-λ4-sulfanyl) 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate?
The InChIKey is RQLRVQHRVQIPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2O4S/c1-4-24(32-25(30)20(2)3)27(28,29)26(31)33-34(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24H,2,4H2,1,3H3.
What are the key properties of (triphenyl-λ4-sulfanyl) 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate?
(triphenyl-λ4-sulfanyl) 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate has a molecular weight of 484.56 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-λ4-sulfanyl) 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate is sourced from PubChem (CID 140567464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).