[4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium

C29H27O4S+ — CID 153448773

IUPAC[4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium
SMILESCOc1ccc(C(=O)C(OC)(OC)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H27O4S/c1-31-24-18-14-22(15-19-24)28(30)29(32-2,33-3)23-16-20-27(21-17-23)34(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-21H,1-3H3/q+1
InChIKeyPUIYPRUTHLEZCM-UHFFFAOYSA-N
MW471.60 g/mol
LogP6.12
Rot. Bonds9

About [4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium

[4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium (PubChem CID 153448773) has the molecular formula C29H27O4S+ and a molecular weight of 471.60 g/mol. Its IUPAC name is [4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium
PubChem CID153448773
Molecular FormulaC29H27O4S+
Molecular Weight471.60 g/mol
Exact Mass471.16
IUPAC Name[4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium
SMILESCOc1ccc(C(=O)C(OC)(OC)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H27O4S/c1-31-24-18-14-22(15-19-24)28(30)29(32-2,33-3)23-16-20-27(21-17-23)34(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-21H,1-3H3/q+1
InChIKeyPUIYPRUTHLEZCM-UHFFFAOYSA-N
XLogP6.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.12
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethoxy)-2-methoxy-1-(4-methoxyphenyl)-2-phenylethanone
CID 139805914
1-[4-[4-(2,2-dimethoxy-2-phenylacetyl)benzoyl]phenyl]-2,2-dimethoxy-2-phenylethanone
CID 174419072
2,2-dimethoxy-1,2-diphenylethanone;molecular iodine
CID 161260552
bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172778932
1,2-bis[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]-2,2-dimethoxyethanone
CID 154612738
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
2-chloro-2-(4-methoxyphenyl)-3-oxo-3-phenylpropanoic acid
CID 175409188
2-hydroxy-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 12559074
2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid
CID 59816693
2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one
CID 129261159
2,2-dimethoxy-2-(4-methylphenyl)-1-(4-methylsulfanylphenyl)ethanone
CID 54425138
(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
CID 66875563

Frequently Asked Questions

What is the IUPAC name of [4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium (CID 153448773) is [4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium is COc1ccc(C(=O)C(OC)(OC)c2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium?
The InChIKey is PUIYPRUTHLEZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27O4S/c1-31-24-18-14-22(15-19-24)28(30)29(32-2,33-3)23-16-20-27(21-17-23)34(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-21H,1-3H3/q+1.
What are the key properties of [4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium?
[4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium has a molecular weight of 471.60 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 153448773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).