4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium

C23H26O4S2 — CID 172710050

IUPAC4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
SMILESCC(C)(C)Oc1ccc([SH+]c2ccccc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H18OS.C7H8O3S/c1-16(2,3)17-13-9-11-15(12-10-13)18-14-7-5-4-6-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h4-12H,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyFCYAGYCRSDBNJB-UHFFFAOYSA-N
MW430.59 g/mol
LogP5.00
Rot. Bonds4

About 4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium

4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium (PubChem CID 172710050) has the molecular formula C23H26O4S2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
PubChem CID172710050
Molecular FormulaC23H26O4S2
Molecular Weight430.59 g/mol
Exact Mass430.13
IUPAC Name4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
SMILESCC(C)(C)Oc1ccc([SH+]c2ccccc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H18OS.C7H8O3S/c1-16(2,3)17-13-9-11-15(12-10-13)18-14-7-5-4-6-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h4-12H,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyFCYAGYCRSDBNJB-UHFFFAOYSA-N
XLogP5.00
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 55.00
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 18469762
6,7-bis-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 23435194
1-[4-(benzenesulfonyl)phenoxy]-4-[(2-methylpropan-2-yl)oxy]benzene
CID 155030070
diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 22593408
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate
CID 22290305
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
1-methyl-4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene
CID 142408445

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium?
The IUPAC name of 4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium (CID 172710050) is 4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium.
What is the SMILES notation for 4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium?
The canonical SMILES for 4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium is CC(C)(C)Oc1ccc([SH+]c2ccccc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium?
The InChIKey is FCYAGYCRSDBNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS.C7H8O3S/c1-16(2,3)17-13-9-11-15(12-10-13)18-14-7-5-4-6-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h4-12H,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium?
4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium has a molecular weight of 430.59 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium is sourced from PubChem (CID 172710050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).