[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate

C35H34O7S3 — CID 15475944

IUPAC[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)OS(c3ccccc3)(c3ccccc3)c3ccc(OC(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C35H34O7S3/c1-27-15-21-33(22-16-27)44(36,37)41-29-19-25-34(26-20-29)45(38,39)42-43(30-11-7-5-8-12-30,31-13-9-6-10-14-31)32-23-17-28(18-24-32)40-35(2,3)4/h5-26H,1-4H3
InChIKeyXQEYGSSFUZZQTO-UHFFFAOYSA-N
MW662.85 g/mol
LogP8.54
Rot. Bonds10

About [4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate

[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate (PubChem CID 15475944) has the molecular formula C35H34O7S3 and a molecular weight of 662.85 g/mol. Its IUPAC name is [4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate
PubChem CID15475944
Molecular FormulaC35H34O7S3
Molecular Weight662.85 g/mol
Exact Mass662.15
IUPAC Name[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)OS(c3ccccc3)(c3ccccc3)c3ccc(OC(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C35H34O7S3/c1-27-15-21-33(22-16-27)44(36,37)41-29-19-25-34(26-20-29)45(38,39)42-43(30-11-7-5-8-12-30,31-13-9-6-10-14-31)32-23-17-28(18-24-32)40-35(2,3)4/h5-26H,1-4H3
InChIKeyXQEYGSSFUZZQTO-UHFFFAOYSA-N
XLogP8.54
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.85
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate (CID 15475944) is [4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)OS(c3ccccc3)(c3ccccc3)c3ccc(OC(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The InChIKey is XQEYGSSFUZZQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34O7S3/c1-27-15-21-33(22-16-27)44(36,37)41-29-19-25-34(26-20-29)45(38,39)42-43(30-11-7-5-8-12-30,31-13-9-6-10-14-31)32-23-17-28(18-24-32)40-35(2,3)4/h5-26H,1-4H3.
What are the key properties of [4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate?
[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate has a molecular weight of 662.85 g/mol, XLogP of 8.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15475944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).