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

C35H34O4S2 — CID 18469762

IUPAC4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H23OS.C13H12O3S/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;14-17(15,16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h4-17H,1-3H3;1-9H,10H2,(H,14,15,16)/q+1;/p-1
InChIKeyQMSJEUYJMHOCHI-UHFFFAOYSA-M
MW582.79 g/mol
LogP8.14
Rot. Bonds7

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

4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium (PubChem CID 18469762) has the molecular formula C35H34O4S2 and a molecular weight of 582.79 g/mol. Its IUPAC name is 4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
PubChem CID18469762
Molecular FormulaC35H34O4S2
Molecular Weight582.79 g/mol
Exact Mass582.19
IUPAC Name4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H23OS.C13H12O3S/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;14-17(15,16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h4-17H,1-3H3;1-9H,10H2,(H,14,15,16)/q+1;/p-1
InChIKeyQMSJEUYJMHOCHI-UHFFFAOYSA-M
XLogP8.14
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
The IUPAC name of 4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium (CID 18469762) is 4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for 4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
The canonical SMILES for 4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
The InChIKey is QMSJEUYJMHOCHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23OS.C13H12O3S/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;14-17(15,16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h4-17H,1-3H3;1-9H,10H2,(H,14,15,16)/q+1;/p-1.
What are the key properties of 4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium has a molecular weight of 582.79 g/mol, XLogP of 8.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 18469762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).