[(5S,7R)-3-hydroxy-1-adamantyl]methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

C31H32F2O6S2 — CID 90111098

IUPAC[(5S,7R)-3-hydroxy-1-adamantyl]methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESO=C(OCC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32F2O6S2/c32-31(33,28(34)38-22-29-17-23-16-24(18-29)20-30(35,19-23)21-29)41(36,37)39-40(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,23-24,35H,16-22H2/t23-,24+,29?,30?
InChIKeyDDQWKNSXOTVLPN-FEUHWDRCSA-N
MW602.72 g/mol
LogP6.70
Rot. Bonds9

About [(5S,7R)-3-hydroxy-1-adamantyl]methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

[(5S,7R)-3-hydroxy-1-adamantyl]methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (PubChem CID 90111098) has the molecular formula C31H32F2O6S2 and a molecular weight of 602.72 g/mol. Its IUPAC name is [(5S,7R)-3-hydroxy-1-adamantyl]methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.

Molecular Properties

Compound Name[(5S,7R)-3-hydroxy-1-adamantyl]methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
PubChem CID90111098
Molecular FormulaC31H32F2O6S2
Molecular Weight602.72 g/mol
Exact Mass602.16
IUPAC Name[(5S,7R)-3-hydroxy-1-adamantyl]methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESO=C(OCC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32F2O6S2/c32-31(33,28(34)38-22-29-17-23-16-24(18-29)20-30(35,19-23)21-29)41(36,37)39-40(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,23-24,35H,16-22H2/t23-,24+,29?,30?
InChIKeyDDQWKNSXOTVLPN-FEUHWDRCSA-N
XLogP6.70
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.72
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-3-hydroxy-1-adamantyl]methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The IUPAC name of [(5S,7R)-3-hydroxy-1-adamantyl]methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (CID 90111098) is [(5S,7R)-3-hydroxy-1-adamantyl]methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.
What is the SMILES notation for [(5S,7R)-3-hydroxy-1-adamantyl]methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The canonical SMILES for [(5S,7R)-3-hydroxy-1-adamantyl]methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is O=C(OCC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(5S,7R)-3-hydroxy-1-adamantyl]methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The InChIKey is DDQWKNSXOTVLPN-FEUHWDRCSA-N. The full InChI is InChI=1S/C31H32F2O6S2/c32-31(33,28(34)38-22-29-17-23-16-24(18-29)20-30(35,19-23)21-29)41(36,37)39-40(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,23-24,35H,16-22H2/t23-,24+,29?,30?.
What are the key properties of [(5S,7R)-3-hydroxy-1-adamantyl]methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
[(5S,7R)-3-hydroxy-1-adamantyl]methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate has a molecular weight of 602.72 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-3-hydroxy-1-adamantyl]methyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is sourced from PubChem (CID 90111098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).