2-(benzenesulfonyloxy)benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium

C34H32O7S3 — CID 18432104

IUPAC2-(benzenesulfonyloxy)benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H23OS.C12H10O6S2/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;13-19(14,15)12-9-5-4-8-11(12)18-20(16,17)10-6-2-1-3-7-10/h4-17H,1-3H3;1-9H,(H,13,14,15)/q+1;/p-1
InChIKeyTZWVORIVESEJGP-UHFFFAOYSA-M
MW648.82 g/mol
LogP7.32
Rot. Bonds8

About 2-(benzenesulfonyloxy)benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium

2-(benzenesulfonyloxy)benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium (PubChem CID 18432104) has the molecular formula C34H32O7S3 and a molecular weight of 648.82 g/mol. Its IUPAC name is 2-(benzenesulfonyloxy)benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name2-(benzenesulfonyloxy)benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
PubChem CID18432104
Molecular FormulaC34H32O7S3
Molecular Weight648.82 g/mol
Exact Mass648.13
IUPAC Name2-(benzenesulfonyloxy)benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H23OS.C12H10O6S2/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;13-19(14,15)12-9-5-4-8-11(12)18-20(16,17)10-6-2-1-3-7-10/h4-17H,1-3H3;1-9H,(H,13,14,15)/q+1;/p-1
InChIKeyTZWVORIVESEJGP-UHFFFAOYSA-M
XLogP7.32
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.82
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyloxy)benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
The IUPAC name of 2-(benzenesulfonyloxy)benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium (CID 18432104) is 2-(benzenesulfonyloxy)benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for 2-(benzenesulfonyloxy)benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
The canonical SMILES for 2-(benzenesulfonyloxy)benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyloxy)benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
The InChIKey is TZWVORIVESEJGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23OS.C12H10O6S2/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;13-19(14,15)12-9-5-4-8-11(12)18-20(16,17)10-6-2-1-3-7-10/h4-17H,1-3H3;1-9H,(H,13,14,15)/q+1;/p-1.
What are the key properties of 2-(benzenesulfonyloxy)benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
2-(benzenesulfonyloxy)benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium has a molecular weight of 648.82 g/mol, XLogP of 7.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyloxy)benzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 18432104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).