[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate

C31H26O6S3 — CID 15475942

IUPAC[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)OS(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H26O6S3/c1-25-17-21-30(22-18-25)39(32,33)36-26-19-23-31(24-20-26)40(34,35)37-38(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24H,1H3
InChIKeyHVDFTFRFNCVPHN-UHFFFAOYSA-N
MW590.74 g/mol
LogP7.36
Rot. Bonds9

About [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate

[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate (PubChem CID 15475942) has the molecular formula C31H26O6S3 and a molecular weight of 590.74 g/mol. Its IUPAC name is [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
PubChem CID15475942
Molecular FormulaC31H26O6S3
Molecular Weight590.74 g/mol
Exact Mass590.09
IUPAC Name[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)OS(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H26O6S3/c1-25-17-21-30(22-18-25)39(32,33)36-26-19-23-31(24-20-26)40(34,35)37-38(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24H,1H3
InChIKeyHVDFTFRFNCVPHN-UHFFFAOYSA-N
XLogP7.36
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.74
LogP ≤ 57.36
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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Related Compounds

(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 18432134
[bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139997928
CID 172832432
CID 172832432
[phenyl-bis(3-triethylsilyloxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139709037
[4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate
CID 102414473
[bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate
CID 57050758
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
(6-methyl-3-pyridinyl) benzenesulfonate
CID 10538577
[(4-methoxy-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 87537304
(triphenyl-λ4-sulfanyl) naphthalene-2-sulfonate
CID 87177204
[4-(trifluoromethoxy)phenyl] benzenesulfonate
CID 174480543

Frequently Asked Questions

What is the IUPAC name of [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate (CID 15475942) is [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)OS(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate?
The InChIKey is HVDFTFRFNCVPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O6S3/c1-25-17-21-30(22-18-25)39(32,33)36-26-19-23-31(24-20-26)40(34,35)37-38(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-24H,1H3.
What are the key properties of [4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate?
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate has a molecular weight of 590.74 g/mol, XLogP of 7.36, 9 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] 4-methylbenzenesulfonate is sourced from PubChem (CID 15475942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).