[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tricyclohexylbenzenesulfonate

C48H54O6S3 — CID 118976668

IUPAC[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tricyclohexylbenzenesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1
InChIInChI=1S/C48H54O6S3/c49-56(50,54-55(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44)45-33-31-41(32-34-45)53-57(51,52)48-46(38-21-9-2-10-22-38)35-40(37-19-7-1-8-20-37)36-47(48)39-23-11-3-12-24-39/h4-6,13-18,25-39H,1-3,7-12,19-24H2
InChIKeyWGKXWDQUSUASOA-UHFFFAOYSA-N
MW823.16 g/mol
LogP13.20
Rot. Bonds12

About [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tricyclohexylbenzenesulfonate

[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tricyclohexylbenzenesulfonate (PubChem CID 118976668) has the molecular formula C48H54O6S3 and a molecular weight of 823.16 g/mol. Its IUPAC name is [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tricyclohexylbenzenesulfonate.

Molecular Properties

Compound Name[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tricyclohexylbenzenesulfonate
PubChem CID118976668
Molecular FormulaC48H54O6S3
Molecular Weight823.16 g/mol
Exact Mass822.31
IUPAC Name[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tricyclohexylbenzenesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1
InChIInChI=1S/C48H54O6S3/c49-56(50,54-55(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44)45-33-31-41(32-34-45)53-57(51,52)48-46(38-21-9-2-10-22-38)35-40(37-19-7-1-8-20-37)36-47(48)39-23-11-3-12-24-39/h4-6,13-18,25-39H,1-3,7-12,19-24H2
InChIKeyWGKXWDQUSUASOA-UHFFFAOYSA-N
XLogP13.20
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.16
LogP ≤ 513.20
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-tricyclohexylbenzenesulfonate?
The IUPAC name of [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tricyclohexylbenzenesulfonate (CID 118976668) is [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tricyclohexylbenzenesulfonate.
What is the SMILES notation for [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tricyclohexylbenzenesulfonate?
The canonical SMILES for [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tricyclohexylbenzenesulfonate is O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(OS(=O)(=O)c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1.
What is the InChIKey of [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tricyclohexylbenzenesulfonate?
The InChIKey is WGKXWDQUSUASOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54O6S3/c49-56(50,54-55(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44)45-33-31-41(32-34-45)53-57(51,52)48-46(38-21-9-2-10-22-38)35-40(37-19-7-1-8-20-37)36-47(48)39-23-11-3-12-24-39/h4-6,13-18,25-39H,1-3,7-12,19-24H2.
What are the key properties of [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tricyclohexylbenzenesulfonate?
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 2,4,6-tricyclohexylbenzenesulfonate has a molecular weight of 823.16 g/mol, XLogP of 13.20, 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-tricyclohexylbenzenesulfonate is sourced from PubChem (CID 118976668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).