[2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 4-oxoadamantane-1-carboxylate

C35H38F2O6S2 — CID 89400840

IUPAC[2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 4-oxoadamantane-1-carboxylate
SMILESCC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)COC(=O)C23CC4CC(C2)C(=O)C(C4)C3)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H38F2O6S2/c1-33(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)23-42-32(39)34-20-24-18-25(21-34)31(38)26(19-24)22-34/h4-17,24-26H,18-23H2,1-3H3
InChIKeyNEXAODRDABFZRS-UHFFFAOYSA-N
MW656.81 g/mol
LogP8.06
Rot. Bonds9

About [2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 4-oxoadamantane-1-carboxylate

[2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 4-oxoadamantane-1-carboxylate (PubChem CID 89400840) has the molecular formula C35H38F2O6S2 and a molecular weight of 656.81 g/mol. Its IUPAC name is [2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 4-oxoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 4-oxoadamantane-1-carboxylate
PubChem CID89400840
Molecular FormulaC35H38F2O6S2
Molecular Weight656.81 g/mol
Exact Mass656.21
IUPAC Name[2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 4-oxoadamantane-1-carboxylate
SMILESCC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)COC(=O)C23CC4CC(C2)C(=O)C(C4)C3)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H38F2O6S2/c1-33(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)23-42-32(39)34-20-24-18-25(21-34)31(38)26(19-24)22-34/h4-17,24-26H,18-23H2,1-3H3
InChIKeyNEXAODRDABFZRS-UHFFFAOYSA-N
XLogP8.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 4-oxoadamantane-1-carboxylate?
The IUPAC name of [2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 4-oxoadamantane-1-carboxylate (CID 89400840) is [2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 4-oxoadamantane-1-carboxylate.
What is the SMILES notation for [2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 4-oxoadamantane-1-carboxylate?
The canonical SMILES for [2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 4-oxoadamantane-1-carboxylate is CC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)COC(=O)C23CC4CC(C2)C(=O)C(C4)C3)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 4-oxoadamantane-1-carboxylate?
The InChIKey is NEXAODRDABFZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2O6S2/c1-33(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)23-42-32(39)34-20-24-18-25(21-34)31(38)26(19-24)22-34/h4-17,24-26H,18-23H2,1-3H3.
What are the key properties of [2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 4-oxoadamantane-1-carboxylate?
[2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 4-oxoadamantane-1-carboxylate has a molecular weight of 656.81 g/mol, XLogP of 8.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 4-oxoadamantane-1-carboxylate is sourced from PubChem (CID 89400840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).