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

C39H42O6S3 — CID 118976670

IUPAC[4-(triphenyl-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)c3ccccc3)cc2)c(C(C)C)c1
InChIInChI=1S/C39H42O6S3/c1-28(2)31-26-37(29(3)4)39(38(27-31)30(5)6)48(42,43)44-32-22-24-36(25-23-32)47(40,41)45-46(33-16-10-7-11-17-33,34-18-12-8-13-19-34)35-20-14-9-15-21-35/h7-30H,1-6H3
InChIKeyVGBSAEQFARHGHJ-UHFFFAOYSA-N
MW702.96 g/mol
LogP10.43
Rot. Bonds12

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

[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 118976670) has the molecular formula C39H42O6S3 and a molecular weight of 702.96 g/mol. Its IUPAC name is [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID118976670
Molecular FormulaC39H42O6S3
Molecular Weight702.96 g/mol
Exact Mass702.21
IUPAC Name[4-(triphenyl-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)c3ccccc3)cc2)c(C(C)C)c1
InChIInChI=1S/C39H42O6S3/c1-28(2)31-26-37(29(3)4)39(38(27-31)30(5)6)48(42,43)44-32-22-24-36(25-23-32)47(40,41)45-46(33-16-10-7-11-17-33,34-18-12-8-13-19-34)35-20-14-9-15-21-35/h7-30H,1-6H3
InChIKeyVGBSAEQFARHGHJ-UHFFFAOYSA-N
XLogP10.43
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.96
LogP ≤ 510.43
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-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 118976670) is [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [4-(triphenyl-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)c3ccccc3)cc2)c(C(C)C)c1.
What is the InChIKey of [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is VGBSAEQFARHGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42O6S3/c1-28(2)31-26-37(29(3)4)39(38(27-31)30(5)6)48(42,43)44-32-22-24-36(25-23-32)47(40,41)45-46(33-16-10-7-11-17-33,34-18-12-8-13-19-34)35-20-14-9-15-21-35/h7-30H,1-6H3.
What are the key properties of [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 702.96 g/mol, XLogP of 10.43, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 118976670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).