4-(benzenesulfonyloxy)naphthalene-1-sulfonate;tris(4-tert-butylphenyl)sulfanium

C46H50O6S3 — CID 23435173

IUPAC4-(benzenesulfonyloxy)naphthalene-1-sulfonate;tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])c1ccc(OS(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C30H39S.C16H12O6S2/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;17-23(18,19)16-11-10-15(13-8-4-5-9-14(13)16)22-24(20,21)12-6-2-1-3-7-12/h10-21H,1-9H3;1-11H,(H,17,18,19)/q+1;/p-1
InChIKeyWKTGXASTYYBLHZ-UHFFFAOYSA-M
MW795.10 g/mol
LogP11.19
Rot. Bonds7

About 4-(benzenesulfonyloxy)naphthalene-1-sulfonate;tris(4-tert-butylphenyl)sulfanium

4-(benzenesulfonyloxy)naphthalene-1-sulfonate;tris(4-tert-butylphenyl)sulfanium (PubChem CID 23435173) has the molecular formula C46H50O6S3 and a molecular weight of 795.10 g/mol. Its IUPAC name is 4-(benzenesulfonyloxy)naphthalene-1-sulfonate;tris(4-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Name4-(benzenesulfonyloxy)naphthalene-1-sulfonate;tris(4-tert-butylphenyl)sulfanium
PubChem CID23435173
Molecular FormulaC46H50O6S3
Molecular Weight795.10 g/mol
Exact Mass794.28
IUPAC Name4-(benzenesulfonyloxy)naphthalene-1-sulfonate;tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])c1ccc(OS(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C30H39S.C16H12O6S2/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;17-23(18,19)16-11-10-15(13-8-4-5-9-14(13)16)22-24(20,21)12-6-2-1-3-7-12/h10-21H,1-9H3;1-11H,(H,17,18,19)/q+1;/p-1
InChIKeyWKTGXASTYYBLHZ-UHFFFAOYSA-M
XLogP11.19
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.10
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate
CID 87387774
4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
CID 22352898
CID 173041653
CID 173041653
(2-tert-butylphenyl) benzenesulfonate
CID 87462365
6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 23435194
(2-acetamidophenyl) 4-tert-butylbenzenesulfonate
CID 12936663
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)
CID 87079638
ethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)
CID 87388668
sodium 4-(benzenesulfonyloxy)naphthalene-2-sulfonate
CID 23715179
9,10-dimethoxyanthracene-2-sulfonate;triphenylsulfanium
CID 157087741
bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate
CID 158429301

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyloxy)naphthalene-1-sulfonate;tris(4-tert-butylphenyl)sulfanium?
The IUPAC name of 4-(benzenesulfonyloxy)naphthalene-1-sulfonate;tris(4-tert-butylphenyl)sulfanium (CID 23435173) is 4-(benzenesulfonyloxy)naphthalene-1-sulfonate;tris(4-tert-butylphenyl)sulfanium.
What is the SMILES notation for 4-(benzenesulfonyloxy)naphthalene-1-sulfonate;tris(4-tert-butylphenyl)sulfanium?
The canonical SMILES for 4-(benzenesulfonyloxy)naphthalene-1-sulfonate;tris(4-tert-butylphenyl)sulfanium is CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])c1ccc(OS(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 4-(benzenesulfonyloxy)naphthalene-1-sulfonate;tris(4-tert-butylphenyl)sulfanium?
The InChIKey is WKTGXASTYYBLHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39S.C16H12O6S2/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;17-23(18,19)16-11-10-15(13-8-4-5-9-14(13)16)22-24(20,21)12-6-2-1-3-7-12/h10-21H,1-9H3;1-11H,(H,17,18,19)/q+1;/p-1.
What are the key properties of 4-(benzenesulfonyloxy)naphthalene-1-sulfonate;tris(4-tert-butylphenyl)sulfanium?
4-(benzenesulfonyloxy)naphthalene-1-sulfonate;tris(4-tert-butylphenyl)sulfanium has a molecular weight of 795.10 g/mol, XLogP of 11.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyloxy)naphthalene-1-sulfonate;tris(4-tert-butylphenyl)sulfanium is sourced from PubChem (CID 23435173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).