1-adamantylmethyl 2,2-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate

C32H34F2O2S — CID 66899081

IUPAC1-adamantylmethyl 2,2-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)CS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H34F2O2S/c33-32(34,30(35)36-22-31-19-24-16-25(20-31)18-26(17-24)21-31)23-37(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,24-26H,16-23H2
InChIKeyDRASTFCOMASYCJ-UHFFFAOYSA-N
MW520.69 g/mol
LogP8.36
Rot. Bonds8

About 1-adamantylmethyl 2,2-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate

1-adamantylmethyl 2,2-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate (PubChem CID 66899081) has the molecular formula C32H34F2O2S and a molecular weight of 520.69 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate.

Molecular Properties

Compound Name1-adamantylmethyl 2,2-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate
PubChem CID66899081
Molecular FormulaC32H34F2O2S
Molecular Weight520.69 g/mol
Exact Mass520.22
IUPAC Name1-adamantylmethyl 2,2-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)CS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H34F2O2S/c33-32(34,30(35)36-22-31-19-24-16-25(20-31)18-26(17-24)21-31)23-37(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,24-26H,16-23H2
InChIKeyDRASTFCOMASYCJ-UHFFFAOYSA-N
XLogP8.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.69
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-Difluoro-5-(phenylsulfonyl)pentyl (3r,5r,7r)-adamantane-1-carboxylate
CID 163297694
Triphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 25229891
Triphenylsulfonium ((1-adamantyl)methoxycarbonyl)difluoromethanesulfonate
CID 44224732
[[2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-lambda6-sulfanyl]oxy-diphenylsulfanium
CID 58112884
[2,2-Difluoro-1-(triphenyl-lambda4-sulfanyl)ethyl] adamantane-1-carboxylate
CID 67529873
Triphenylsulfonium 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-trifluoromethylpropane-1-sulfonate
CID 86644255
Triphenylsulfonium 2-(2-adamantane-1-yl-acetoxy)-3,3,3-trifluoro-2-trifluoromethylpropane-1-sulfonate
CID 86644257
3-(1-Adamantanecarbonyl)oxy-1,1-bis(trifluoromethanesulfonyl)butane triphenylsulfonium salt
CID 86652132
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
CID 87118508
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate
CID 87118509
6-(Adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
CID 87119659
[5,5,6,6-Tetrafluoro-6-(triphenyl-lambda4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate
CID 87119661

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate?
The IUPAC name of 1-adamantylmethyl 2,2-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate (CID 66899081) is 1-adamantylmethyl 2,2-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate.
What is the SMILES notation for 1-adamantylmethyl 2,2-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate?
The canonical SMILES for 1-adamantylmethyl 2,2-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate is O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)CS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-adamantylmethyl 2,2-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate?
The InChIKey is DRASTFCOMASYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2O2S/c33-32(34,30(35)36-22-31-19-24-16-25(20-31)18-26(17-24)21-31)23-37(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,24-26H,16-23H2.
What are the key properties of 1-adamantylmethyl 2,2-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate?
1-adamantylmethyl 2,2-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate has a molecular weight of 520.69 g/mol, XLogP of 8.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate is sourced from PubChem (CID 66899081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).