[(5S,7R)-3-hydroxy-1-adamantyl]methyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate

C35H40F2O6S2 — CID 89439508

IUPAC[(5S,7R)-3-hydroxy-1-adamantyl]methyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
SMILESCC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)C(=O)OCC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H40F2O6S2/c1-32(2,3)27-14-16-30(17-15-27)44(28-10-6-4-7-11-28,29-12-8-5-9-13-29)43-45(40,41)35(36,37)31(38)42-24-33-19-25-18-26(20-33)22-34(39,21-25)23-33/h4-17,25-26,39H,18-24H2,1-3H3/t25-,26+,33?,34?
InChIKeyKASCKGXECXAUIU-BIQLKZBVSA-N
MW658.83 g/mol
LogP7.99
Rot. Bonds9

About [(5S,7R)-3-hydroxy-1-adamantyl]methyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate

[(5S,7R)-3-hydroxy-1-adamantyl]methyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate (PubChem CID 89439508) has the molecular formula C35H40F2O6S2 and a molecular weight of 658.83 g/mol. Its IUPAC name is [(5S,7R)-3-hydroxy-1-adamantyl]methyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate.

Molecular Properties

Compound Name[(5S,7R)-3-hydroxy-1-adamantyl]methyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
PubChem CID89439508
Molecular FormulaC35H40F2O6S2
Molecular Weight658.83 g/mol
Exact Mass658.22
IUPAC Name[(5S,7R)-3-hydroxy-1-adamantyl]methyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
SMILESCC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)C(=O)OCC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H40F2O6S2/c1-32(2,3)27-14-16-30(17-15-27)44(28-10-6-4-7-11-28,29-12-8-5-9-13-29)43-45(40,41)35(36,37)31(38)42-24-33-19-25-18-26(20-33)22-34(39,21-25)23-33/h4-17,25-26,39H,18-24H2,1-3H3/t25-,26+,33?,34?
InChIKeyKASCKGXECXAUIU-BIQLKZBVSA-N
XLogP7.99
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.83
LogP ≤ 57.99
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-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
The IUPAC name of [(5S,7R)-3-hydroxy-1-adamantyl]methyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate (CID 89439508) is [(5S,7R)-3-hydroxy-1-adamantyl]methyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate.
What is the SMILES notation for [(5S,7R)-3-hydroxy-1-adamantyl]methyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
The canonical SMILES for [(5S,7R)-3-hydroxy-1-adamantyl]methyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate is CC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)C(=O)OCC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(5S,7R)-3-hydroxy-1-adamantyl]methyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
The InChIKey is KASCKGXECXAUIU-BIQLKZBVSA-N. The full InChI is InChI=1S/C35H40F2O6S2/c1-32(2,3)27-14-16-30(17-15-27)44(28-10-6-4-7-11-28,29-12-8-5-9-13-29)43-45(40,41)35(36,37)31(38)42-24-33-19-25-18-26(20-33)22-34(39,21-25)23-33/h4-17,25-26,39H,18-24H2,1-3H3/t25-,26+,33?,34?.
What are the key properties of [(5S,7R)-3-hydroxy-1-adamantyl]methyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
[(5S,7R)-3-hydroxy-1-adamantyl]methyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate has a molecular weight of 658.83 g/mol, XLogP of 7.99, 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-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate is sourced from PubChem (CID 89439508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).