[2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 2,2-dimethylpropanoate

C29H34F2O5S2 — CID 87118524

IUPAC[2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H34F2O5S2/c1-27(2,3)22-17-19-25(20-18-22)37(23-13-9-7-10-14-23,24-15-11-8-12-16-24)36-38(33,34)29(30,31)21-35-26(32)28(4,5)6/h7-20H,21H2,1-6H3
InChIKeyCIAAABBNHICUPQ-UHFFFAOYSA-N
MW564.72 g/mol
LogP7.71
Rot. Bonds8

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

[2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 2,2-dimethylpropanoate (PubChem CID 87118524) has the molecular formula C29H34F2O5S2 and a molecular weight of 564.72 g/mol. Its IUPAC name is [2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 2,2-dimethylpropanoate
PubChem CID87118524
Molecular FormulaC29H34F2O5S2
Molecular Weight564.72 g/mol
Exact Mass564.18
IUPAC Name[2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H34F2O5S2/c1-27(2,3)22-17-19-25(20-18-22)37(23-13-9-7-10-14-23,24-15-11-8-12-16-24)36-38(33,34)29(30,31)21-35-26(32)28(4,5)6/h7-20H,21H2,1-6H3
InChIKeyCIAAABBNHICUPQ-UHFFFAOYSA-N
XLogP7.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 2,2-dimethylpropanoate (CID 87118524) is [2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 2,2-dimethylpropanoate?
The InChIKey is CIAAABBNHICUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2O5S2/c1-27(2,3)22-17-19-25(20-18-22)37(23-13-9-7-10-14-23,24-15-11-8-12-16-24)36-38(33,34)29(30,31)21-35-26(32)28(4,5)6/h7-20H,21H2,1-6H3.
What are the key properties of [2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 2,2-dimethylpropanoate?
[2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 2,2-dimethylpropanoate has a molecular weight of 564.72 g/mol, XLogP of 7.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonyl-2,2-difluoroethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 87118524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).