4-(4-methylphenyl)sulfonyloxybenzenesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium

C43H50O9S3 — CID 18432116

IUPAC4-(4-methylphenyl)sulfonyloxybenzenesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1.Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C30H39O3S.C13H12O6S2/c1-28(2,3)31-22-10-16-25(17-11-22)34(26-18-12-23(13-19-26)32-29(4,5)6)27-20-14-24(15-21-27)33-30(7,8)9;1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16/h10-21H,1-9H3;2-9H,1H3,(H,14,15,16)/q+1;/p-1
InChIKeyNOICWJHYENARRS-UHFFFAOYSA-M
MW807.07 g/mol
LogP9.98
Rot. Bonds10

About 4-(4-methylphenyl)sulfonyloxybenzenesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium

4-(4-methylphenyl)sulfonyloxybenzenesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium (PubChem CID 18432116) has the molecular formula C43H50O9S3 and a molecular weight of 807.07 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyloxybenzenesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyloxybenzenesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
PubChem CID18432116
Molecular FormulaC43H50O9S3
Molecular Weight807.07 g/mol
Exact Mass806.26
IUPAC Name4-(4-methylphenyl)sulfonyloxybenzenesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1.Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C30H39O3S.C13H12O6S2/c1-28(2,3)31-22-10-16-25(17-11-22)34(26-18-12-23(13-19-26)32-29(4,5)6)27-20-14-24(15-21-27)33-30(7,8)9;1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16/h10-21H,1-9H3;2-9H,1H3,(H,14,15,16)/q+1;/p-1
InChIKeyNOICWJHYENARRS-UHFFFAOYSA-M
XLogP9.98
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.07
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 4-(4-methylphenyl)sulfonyloxybenzenesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium?
The IUPAC name of 4-(4-methylphenyl)sulfonyloxybenzenesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium (CID 18432116) is 4-(4-methylphenyl)sulfonyloxybenzenesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyloxybenzenesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium?
The canonical SMILES for 4-(4-methylphenyl)sulfonyloxybenzenesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium is CC(C)(C)Oc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1.Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyloxybenzenesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium?
The InChIKey is NOICWJHYENARRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39O3S.C13H12O6S2/c1-28(2,3)31-22-10-16-25(17-11-22)34(26-18-12-23(13-19-26)32-29(4,5)6)27-20-14-24(15-21-27)33-30(7,8)9;1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16/h10-21H,1-9H3;2-9H,1H3,(H,14,15,16)/q+1;/p-1.
What are the key properties of 4-(4-methylphenyl)sulfonyloxybenzenesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium?
4-(4-methylphenyl)sulfonyloxybenzenesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium has a molecular weight of 807.07 g/mol, XLogP of 9.98, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyloxybenzenesulfonate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium is sourced from PubChem (CID 18432116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).