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

C43H50O6S3 — CID 15475948

IUPAC[4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)OS(c3ccc(C(C)(C)C)cc3)(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C43H50O6S3/c1-31-11-21-39(22-12-31)51(44,45)48-35-19-29-40(30-20-35)52(46,47)49-50(36-23-13-32(14-24-36)41(2,3)4,37-25-15-33(16-26-37)42(5,6)7)38-27-17-34(18-28-38)43(8,9)10/h11-30H,1-10H3
InChIKeyKZVPJDMOZLYQBJ-UHFFFAOYSA-N
MW759.07 g/mol
LogP11.26
Rot. Bonds9

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

[4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate (PubChem CID 15475948) has the molecular formula C43H50O6S3 and a molecular weight of 759.07 g/mol. Its IUPAC name is [4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate
PubChem CID15475948
Molecular FormulaC43H50O6S3
Molecular Weight759.07 g/mol
Exact Mass758.28
IUPAC Name[4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)OS(c3ccc(C(C)(C)C)cc3)(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C43H50O6S3/c1-31-11-21-39(22-12-31)51(44,45)48-35-19-29-40(30-20-35)52(46,47)49-50(36-23-13-32(14-24-36)41(2,3)4,37-25-15-33(16-26-37)42(5,6)7)38-27-17-34(18-28-38)43(8,9)10/h11-30H,1-10H3
InChIKeyKZVPJDMOZLYQBJ-UHFFFAOYSA-N
XLogP11.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.07
LogP ≤ 511.26
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-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate (CID 15475948) is [4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)OS(c3ccc(C(C)(C)C)cc3)(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The InChIKey is KZVPJDMOZLYQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50O6S3/c1-31-11-21-39(22-12-31)51(44,45)48-35-19-29-40(30-20-35)52(46,47)49-50(36-23-13-32(14-24-36)41(2,3)4,37-25-15-33(16-26-37)42(5,6)7)38-27-17-34(18-28-38)43(8,9)10/h11-30H,1-10H3.
What are the key properties of [4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate?
[4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate has a molecular weight of 759.07 g/mol, XLogP of 11.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15475948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).