[4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate

C43H50O6S3 — CID 118976671

IUPAC[4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc(S(=O)(=O)OS(c3ccccc3)(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc2)c(C(C)C)c1
InChIInChI=1S/C43H50O6S3/c1-30(2)33-28-40(31(3)4)42(41(29-33)32(5)6)52(46,47)48-35-22-26-39(27-23-35)51(44,45)49-50(36-16-12-10-13-17-36,37-18-14-11-15-19-37)38-24-20-34(21-25-38)43(7,8)9/h10-32H,1-9H3
InChIKeyKGAAJYBVPSGXOQ-UHFFFAOYSA-N
MW759.07 g/mol
LogP11.72
Rot. Bonds12

About [4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate

[4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 118976671) has the molecular formula C43H50O6S3 and a molecular weight of 759.07 g/mol. Its IUPAC name is [4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID118976671
Molecular FormulaC43H50O6S3
Molecular Weight759.07 g/mol
Exact Mass758.28
IUPAC Name[4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc(S(=O)(=O)OS(c3ccccc3)(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc2)c(C(C)C)c1
InChIInChI=1S/C43H50O6S3/c1-30(2)33-28-40(31(3)4)42(41(29-33)32(5)6)52(46,47)48-35-22-26-39(27-23-35)51(44,45)49-50(36-16-12-10-13-17-36,37-18-14-11-15-19-37)38-24-20-34(21-25-38)43(7,8)9/h10-32H,1-9H3
InChIKeyKGAAJYBVPSGXOQ-UHFFFAOYSA-N
XLogP11.72
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.07
LogP ≤ 511.72
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] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 118976671) is [4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc(S(=O)(=O)OS(c3ccccc3)(c3ccccc3)c3ccc(C(C)(C)C)cc3)cc2)c(C(C)C)c1.
What is the InChIKey of [4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is KGAAJYBVPSGXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50O6S3/c1-30(2)33-28-40(31(3)4)42(41(29-33)32(5)6)52(46,47)48-35-22-26-39(27-23-35)51(44,45)49-50(36-16-12-10-13-17-36,37-18-14-11-15-19-37)38-24-20-34(21-25-38)43(7,8)9/h10-32H,1-9H3.
What are the key properties of [4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[4-[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 759.07 g/mol, XLogP of 11.72, 12 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] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 118976671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).