1-adamantylmethyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate

C35H40F2O5S2 — CID 87181374

IUPAC1-adamantylmethyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
SMILESCC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)C(=O)OCC23CC4CC(CC(C4)C2)C3)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H40F2O5S2/c1-33(2,3)28-14-16-31(17-15-28)43(29-10-6-4-7-11-29,30-12-8-5-9-13-30)42-44(39,40)35(36,37)32(38)41-24-34-21-25-18-26(22-34)20-27(19-25)23-34/h4-17,25-27H,18-24H2,1-3H3
InChIKeyPBCUQQTVUMVMAJ-UHFFFAOYSA-N
MW642.83 g/mol
LogP8.88
Rot. Bonds9

About 1-adamantylmethyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate

1-adamantylmethyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate (PubChem CID 87181374) has the molecular formula C35H40F2O5S2 and a molecular weight of 642.83 g/mol. Its IUPAC name is 1-adamantylmethyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate.

Molecular Properties

Compound Name1-adamantylmethyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
PubChem CID87181374
Molecular FormulaC35H40F2O5S2
Molecular Weight642.83 g/mol
Exact Mass642.23
IUPAC Name1-adamantylmethyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
SMILESCC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)C(=O)OCC23CC4CC(CC(C4)C2)C3)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H40F2O5S2/c1-33(2,3)28-14-16-31(17-15-28)43(29-10-6-4-7-11-29,30-12-8-5-9-13-30)42-44(39,40)35(36,37)32(38)41-24-34-21-25-18-26(22-34)20-27(19-25)23-34/h4-17,25-27H,18-24H2,1-3H3
InChIKeyPBCUQQTVUMVMAJ-UHFFFAOYSA-N
XLogP8.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
The IUPAC name of 1-adamantylmethyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate (CID 87181374) is 1-adamantylmethyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate.
What is the SMILES notation for 1-adamantylmethyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
The canonical SMILES for 1-adamantylmethyl 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)OCC23CC4CC(CC(C4)C2)C3)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-adamantylmethyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
The InChIKey is PBCUQQTVUMVMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F2O5S2/c1-33(2,3)28-14-16-31(17-15-28)43(29-10-6-4-7-11-29,30-12-8-5-9-13-30)42-44(39,40)35(36,37)32(38)41-24-34-21-25-18-26(22-34)20-27(19-25)23-34/h4-17,25-27H,18-24H2,1-3H3.
What are the key properties of 1-adamantylmethyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate?
1-adamantylmethyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate has a molecular weight of 642.83 g/mol, XLogP of 8.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate is sourced from PubChem (CID 87181374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).