benzyl-(2-hydroxyphenyl)-methylsulfanium;4-methylbenzenesulfonate;naphthalene-1-sulfonate;triphenylsulfanium

C49H44O7S4 — CID 173001659

IUPACbenzyl-(2-hydroxyphenyl)-methylsulfanium;4-methylbenzenesulfonate;naphthalene-1-sulfonate;triphenylsulfanium
SMILESC[S+](Cc1ccccc1)c1ccccc1O.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])c1cccc2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H14OS.C10H8O3S.C7H8O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(11-12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-6-2-4-7(5-3-6)11(8,9)10/h1-15H;2-10H,11H2,1H3;1-7H,(H,11,12,13);2-5H,1H3,(H,8,9,10)/q+1;;;/p-1
InChIKeyPMIXTYHOZBVONH-UHFFFAOYSA-M
MW873.15 g/mol
LogP10.62
Rot. Bonds8

About benzyl-(2-hydroxyphenyl)-methylsulfanium;4-methylbenzenesulfonate;naphthalene-1-sulfonate;triphenylsulfanium

benzyl-(2-hydroxyphenyl)-methylsulfanium;4-methylbenzenesulfonate;naphthalene-1-sulfonate;triphenylsulfanium (PubChem CID 173001659) has the molecular formula C49H44O7S4 and a molecular weight of 873.15 g/mol. Its IUPAC name is benzyl-(2-hydroxyphenyl)-methylsulfanium;4-methylbenzenesulfonate;naphthalene-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Namebenzyl-(2-hydroxyphenyl)-methylsulfanium;4-methylbenzenesulfonate;naphthalene-1-sulfonate;triphenylsulfanium
PubChem CID173001659
Molecular FormulaC49H44O7S4
Molecular Weight873.15 g/mol
Exact Mass872.20
IUPAC Namebenzyl-(2-hydroxyphenyl)-methylsulfanium;4-methylbenzenesulfonate;naphthalene-1-sulfonate;triphenylsulfanium
SMILESC[S+](Cc1ccccc1)c1ccccc1O.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])c1cccc2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H14OS.C10H8O3S.C7H8O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(11-12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-6-2-4-7(5-3-6)11(8,9)10/h1-15H;2-10H,11H2,1H3;1-7H,(H,11,12,13);2-5H,1H3,(H,8,9,10)/q+1;;;/p-1
InChIKeyPMIXTYHOZBVONH-UHFFFAOYSA-M
XLogP10.62
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.15
LogP ≤ 510.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate
CID 162338920
benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate
CID 172723789
benzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate
CID 161046977
tricalcium;bis(naphthalene-1-sulfonate);dicarbonate
CID 173383364
(4-iodophenyl)-diphenylsulfanium;4-methylbenzenesulfonate
CID 172726229
sodium;formamide;naphthalene-1-sulfonate
CID 159698402
(2-hydroxyphenyl)-diphenylsulfanium;methanol;bis(4-methylbenzenesulfonate);4-methylbenzenesulfonic acid;bis([2-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);chloride;hydrate
CID 159032393
sodium 7-methylnaphthalene-1-sulfonate
CID 101315116
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
potassium 1-methylnaphthalene-2-sulfonate
CID 101317089

Frequently Asked Questions

What is the IUPAC name of benzyl-(2-hydroxyphenyl)-methylsulfanium;4-methylbenzenesulfonate;naphthalene-1-sulfonate;triphenylsulfanium?
The IUPAC name of benzyl-(2-hydroxyphenyl)-methylsulfanium;4-methylbenzenesulfonate;naphthalene-1-sulfonate;triphenylsulfanium (CID 173001659) is benzyl-(2-hydroxyphenyl)-methylsulfanium;4-methylbenzenesulfonate;naphthalene-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for benzyl-(2-hydroxyphenyl)-methylsulfanium;4-methylbenzenesulfonate;naphthalene-1-sulfonate;triphenylsulfanium?
The canonical SMILES for benzyl-(2-hydroxyphenyl)-methylsulfanium;4-methylbenzenesulfonate;naphthalene-1-sulfonate;triphenylsulfanium is C[S+](Cc1ccccc1)c1ccccc1O.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])c1cccc2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl-(2-hydroxyphenyl)-methylsulfanium;4-methylbenzenesulfonate;naphthalene-1-sulfonate;triphenylsulfanium?
The InChIKey is PMIXTYHOZBVONH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C14H14OS.C10H8O3S.C7H8O3S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(11-12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-6-2-4-7(5-3-6)11(8,9)10/h1-15H;2-10H,11H2,1H3;1-7H,(H,11,12,13);2-5H,1H3,(H,8,9,10)/q+1;;;/p-1.
What are the key properties of benzyl-(2-hydroxyphenyl)-methylsulfanium;4-methylbenzenesulfonate;naphthalene-1-sulfonate;triphenylsulfanium?
benzyl-(2-hydroxyphenyl)-methylsulfanium;4-methylbenzenesulfonate;naphthalene-1-sulfonate;triphenylsulfanium has a molecular weight of 873.15 g/mol, XLogP of 10.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-hydroxyphenyl)-methylsulfanium;4-methylbenzenesulfonate;naphthalene-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 173001659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).