[3,4,4-trifluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate

C33H35F3O5S2 — CID 89183815

IUPAC[3,4,4-trifluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate
SMILESO=C(OCCC(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H35F3O5S2/c34-30(16-17-40-31(37)32-21-24-18-25(22-32)20-26(19-24)23-32)33(35,36)43(38,39)41-42(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,24-26,30H,16-23H2
InChIKeyRVAFWZWHGYEEJU-UHFFFAOYSA-N
MW632.77 g/mol
LogP8.31
Rot. Bonds11

About [3,4,4-trifluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate

[3,4,4-trifluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate (PubChem CID 89183815) has the molecular formula C33H35F3O5S2 and a molecular weight of 632.77 g/mol. Its IUPAC name is [3,4,4-trifluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[3,4,4-trifluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate
PubChem CID89183815
Molecular FormulaC33H35F3O5S2
Molecular Weight632.77 g/mol
Exact Mass632.19
IUPAC Name[3,4,4-trifluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate
SMILESO=C(OCCC(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H35F3O5S2/c34-30(16-17-40-31(37)32-21-24-18-25(22-32)20-26(19-24)23-32)33(35,36)43(38,39)41-42(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,24-26,30H,16-23H2
InChIKeyRVAFWZWHGYEEJU-UHFFFAOYSA-N
XLogP8.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,4,4-trifluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate?
The IUPAC name of [3,4,4-trifluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate (CID 89183815) is [3,4,4-trifluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate.
What is the SMILES notation for [3,4,4-trifluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate?
The canonical SMILES for [3,4,4-trifluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate is O=C(OCCC(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [3,4,4-trifluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate?
The InChIKey is RVAFWZWHGYEEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3O5S2/c34-30(16-17-40-31(37)32-21-24-18-25(22-32)20-26(19-24)23-32)33(35,36)43(38,39)41-42(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,24-26,30H,16-23H2.
What are the key properties of [3,4,4-trifluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate?
[3,4,4-trifluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate has a molecular weight of 632.77 g/mol, XLogP of 8.31, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,4-trifluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate is sourced from PubChem (CID 89183815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).