6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium

C46H42O10S4 — CID 23435194

IUPAC6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc(S(=O)(=O)Oc2cc3ccc(S(=O)(=O)[O-])cc3cc2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H20O9S3.C22H23OS/c1-16-3-8-20(9-4-16)35(28,29)32-23-14-18-7-12-22(34(25,26)27)13-19(18)15-24(23)33-36(30,31)21-10-5-17(2)6-11-21;1-22(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/h3-15H,1-2H3,(H,25,26,27);4-17H,1-3H3/q;+1/p-1
InChIKeyYMQKMPFSQDHIOP-UHFFFAOYSA-M
MW883.10 g/mol
LogP9.86
Rot. Bonds11

About 6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium

6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium (PubChem CID 23435194) has the molecular formula C46H42O10S4 and a molecular weight of 883.10 g/mol. Its IUPAC name is 6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
PubChem CID23435194
Molecular FormulaC46H42O10S4
Molecular Weight883.10 g/mol
Exact Mass882.17
IUPAC Name6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc(S(=O)(=O)Oc2cc3ccc(S(=O)(=O)[O-])cc3cc2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H20O9S3.C22H23OS/c1-16-3-8-20(9-4-16)35(28,29)32-23-14-18-7-12-22(34(25,26)27)13-19(18)15-24(23)33-36(30,31)21-10-5-17(2)6-11-21;1-22(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/h3-15H,1-2H3,(H,25,26,27);4-17H,1-3H3/q;+1/p-1
InChIKeyYMQKMPFSQDHIOP-UHFFFAOYSA-M
XLogP9.86
TPSA153.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.10
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze 6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium with MolForge

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Related Compounds

sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 23712166
4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 18469762
4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
CID 172710050
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate
CID 22290305
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate
CID 157300393
4-(benzenesulfonyloxy)naphthalene-1-sulfonate;tris(4-tert-butylphenyl)sulfanium
CID 23435173
1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594394
hexafluoroarsenic(1-);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 23133025
6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895

Frequently Asked Questions

What is the IUPAC name of 6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
The IUPAC name of 6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium (CID 23435194) is 6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for 6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
The canonical SMILES for 6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc(S(=O)(=O)Oc2cc3ccc(S(=O)(=O)[O-])cc3cc2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
The InChIKey is YMQKMPFSQDHIOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20O9S3.C22H23OS/c1-16-3-8-20(9-4-16)35(28,29)32-23-14-18-7-12-22(34(25,26)27)13-19(18)15-24(23)33-36(30,31)21-10-5-17(2)6-11-21;1-22(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/h3-15H,1-2H3,(H,25,26,27);4-17H,1-3H3/q;+1/p-1.
What are the key properties of 6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium has a molecular weight of 883.10 g/mol, XLogP of 9.86, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 23435194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).