[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate

C30H30F2O4S2 — CID 87491137

IUPAC[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate
SMILESCc1cc(OC(C)(C)C)cc(C)c1S(OS(=O)(=O)c1c(F)cccc1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30F2O4S2/c1-21-19-23(35-30(3,4)5)20-22(2)28(21)37(24-13-8-6-9-14-24,25-15-10-7-11-16-25)36-38(33,34)29-26(31)17-12-18-27(29)32/h6-20H,1-5H3
InChIKeyKLTADQKQRVABDD-UHFFFAOYSA-N
MW556.70 g/mol
LogP8.36
Rot. Bonds7

About [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate

[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate (PubChem CID 87491137) has the molecular formula C30H30F2O4S2 and a molecular weight of 556.70 g/mol. Its IUPAC name is [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate.

Molecular Properties

Compound Name[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate
PubChem CID87491137
Molecular FormulaC30H30F2O4S2
Molecular Weight556.70 g/mol
Exact Mass556.16
IUPAC Name[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate
SMILESCc1cc(OC(C)(C)C)cc(C)c1S(OS(=O)(=O)c1c(F)cccc1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30F2O4S2/c1-21-19-23(35-30(3,4)5)20-22(2)28(21)37(24-13-8-6-9-14-24,25-15-10-7-11-16-25)36-38(33,34)29-26(31)17-12-18-27(29)32/h6-20H,1-5H3
InChIKeyKLTADQKQRVABDD-UHFFFAOYSA-N
XLogP8.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate?
The IUPAC name of [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate (CID 87491137) is [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate.
What is the SMILES notation for [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate?
The canonical SMILES for [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate is Cc1cc(OC(C)(C)C)cc(C)c1S(OS(=O)(=O)c1c(F)cccc1F)(c1ccccc1)c1ccccc1.
What is the InChIKey of [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate?
The InChIKey is KLTADQKQRVABDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2O4S2/c1-21-19-23(35-30(3,4)5)20-22(2)28(21)37(24-13-8-6-9-14-24,25-15-10-7-11-16-25)36-38(33,34)29-26(31)17-12-18-27(29)32/h6-20H,1-5H3.
What are the key properties of [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate?
[[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate has a molecular weight of 556.70 g/mol, XLogP of 8.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl] 2,6-difluorobenzenesulfonate is sourced from PubChem (CID 87491137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).