[4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate

C35H34O6S3 — CID 15475945

IUPAC[4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)OS(c3ccccc3)(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C35H34O6S3/c1-27-15-21-33(22-16-27)43(36,37)40-29-19-25-34(26-20-29)44(38,39)41-42(30-11-7-5-8-12-30,31-13-9-6-10-14-31)32-23-17-28(18-24-32)35(2,3)4/h5-26H,1-4H3
InChIKeyHSLVVANUDMRLMO-UHFFFAOYSA-N
MW646.85 g/mol
LogP8.66
Rot. Bonds9

About [4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate

[4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate (PubChem CID 15475945) has the molecular formula C35H34O6S3 and a molecular weight of 646.85 g/mol. Its IUPAC name is [4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate
PubChem CID15475945
Molecular FormulaC35H34O6S3
Molecular Weight646.85 g/mol
Exact Mass646.15
IUPAC Name[4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)OS(c3ccccc3)(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C35H34O6S3/c1-27-15-21-33(22-16-27)43(36,37)40-29-19-25-34(26-20-29)44(38,39)41-42(30-11-7-5-8-12-30,31-13-9-6-10-14-31)32-23-17-28(18-24-32)35(2,3)4/h5-26H,1-4H3
InChIKeyHSLVVANUDMRLMO-UHFFFAOYSA-N
XLogP8.66
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.85
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate (CID 15475945) is [4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)OS(c3ccccc3)(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The InChIKey is HSLVVANUDMRLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34O6S3/c1-27-15-21-33(22-16-27)43(36,37)40-29-19-25-34(26-20-29)44(38,39)41-42(30-11-7-5-8-12-30,31-13-9-6-10-14-31)32-23-17-28(18-24-32)35(2,3)4/h5-26H,1-4H3.
What are the key properties of [4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate?
[4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate has a molecular weight of 646.85 g/mol, XLogP of 8.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15475945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).