[6-[dimethoxy-(4-methoxyphenyl)methyl]-2-hydroxynaphthalen-1-yl]-diphenylsulfanium

C32H29O4S+ — CID 163994100

IUPAC[6-[dimethoxy-(4-methoxyphenyl)methyl]-2-hydroxynaphthalen-1-yl]-diphenylsulfanium
SMILESCOc1ccc(C(OC)(OC)c2ccc3c([S+](c4ccccc4)c4ccccc4)c(O)ccc3c2)cc1
InChIInChI=1S/C32H28O4S/c1-34-26-18-15-24(16-19-26)32(35-2,36-3)25-17-20-29-23(22-25)14-21-30(33)31(29)37(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-22H,1-3H3/p+1
InChIKeyUDEPRDPQZYYNGA-UHFFFAOYSA-O
MW509.65 g/mol
LogP7.14
Rot. Bonds8

About [6-[dimethoxy-(4-methoxyphenyl)methyl]-2-hydroxynaphthalen-1-yl]-diphenylsulfanium

[6-[dimethoxy-(4-methoxyphenyl)methyl]-2-hydroxynaphthalen-1-yl]-diphenylsulfanium (PubChem CID 163994100) has the molecular formula C32H29O4S+ and a molecular weight of 509.65 g/mol. Its IUPAC name is [6-[dimethoxy-(4-methoxyphenyl)methyl]-2-hydroxynaphthalen-1-yl]-diphenylsulfanium.

Molecular Properties

Compound Name[6-[dimethoxy-(4-methoxyphenyl)methyl]-2-hydroxynaphthalen-1-yl]-diphenylsulfanium
PubChem CID163994100
Molecular FormulaC32H29O4S+
Molecular Weight509.65 g/mol
Exact Mass509.18
IUPAC Name[6-[dimethoxy-(4-methoxyphenyl)methyl]-2-hydroxynaphthalen-1-yl]-diphenylsulfanium
SMILESCOc1ccc(C(OC)(OC)c2ccc3c([S+](c4ccccc4)c4ccccc4)c(O)ccc3c2)cc1
InChIInChI=1S/C32H28O4S/c1-34-26-18-15-24(16-19-26)32(35-2,36-3)25-17-20-29-23(22-25)14-21-30(33)31(29)37(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-22H,1-3H3/p+1
InChIKeyUDEPRDPQZYYNGA-UHFFFAOYSA-O
XLogP7.14
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 57.14
H-Bond Donors ≤ 51
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

1,4-bis[dimethoxy-(4-methoxyphenyl)methyl]benzene
CID 86224004
2-[dimethoxy-[4-(4-phenyliodanuidylphenoxy)phenyl]methyl]-6-methoxynaphthalene
CID 153448752
4-[[4-[dimethoxy-(4-methoxyphenyl)methyl]phenyl]-iodo-phenyl-λ4-sulfanyl]phenol
CID 169083088
bis(4-methoxyphenyl)-naphthalen-2-ylmethanol
CID 23069554
[4-[1,1-dimethoxy-2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-diphenylsulfanium
CID 153448773
7,20-dimethoxyhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411039
benzene-1,2-diol;4-methoxyphenol
CID 70292826
2-tert-butyl-6-methoxynaphthalene;6-tert-butylnaphthalen-2-ol
CID 159191921
(2-hydroxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158730785
1-(4-methoxyphenyl)-1,2,2-triphenylethane-1,2-diol
CID 70611668
(4-hydroxyphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tris(4-tert-butylphenyl)sulfanium
CID 158906179
(1S)-1-(4-methoxyphenyl)-1-phenylethanamine
CID 93047943

Frequently Asked Questions

What is the IUPAC name of [6-[dimethoxy-(4-methoxyphenyl)methyl]-2-hydroxynaphthalen-1-yl]-diphenylsulfanium?
The IUPAC name of [6-[dimethoxy-(4-methoxyphenyl)methyl]-2-hydroxynaphthalen-1-yl]-diphenylsulfanium (CID 163994100) is [6-[dimethoxy-(4-methoxyphenyl)methyl]-2-hydroxynaphthalen-1-yl]-diphenylsulfanium.
What is the SMILES notation for [6-[dimethoxy-(4-methoxyphenyl)methyl]-2-hydroxynaphthalen-1-yl]-diphenylsulfanium?
The canonical SMILES for [6-[dimethoxy-(4-methoxyphenyl)methyl]-2-hydroxynaphthalen-1-yl]-diphenylsulfanium is COc1ccc(C(OC)(OC)c2ccc3c([S+](c4ccccc4)c4ccccc4)c(O)ccc3c2)cc1.
What is the InChIKey of [6-[dimethoxy-(4-methoxyphenyl)methyl]-2-hydroxynaphthalen-1-yl]-diphenylsulfanium?
The InChIKey is UDEPRDPQZYYNGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H28O4S/c1-34-26-18-15-24(16-19-26)32(35-2,36-3)25-17-20-29-23(22-25)14-21-30(33)31(29)37(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-22H,1-3H3/p+1.
What are the key properties of [6-[dimethoxy-(4-methoxyphenyl)methyl]-2-hydroxynaphthalen-1-yl]-diphenylsulfanium?
[6-[dimethoxy-(4-methoxyphenyl)methyl]-2-hydroxynaphthalen-1-yl]-diphenylsulfanium has a molecular weight of 509.65 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[dimethoxy-(4-methoxyphenyl)methyl]-2-hydroxynaphthalen-1-yl]-diphenylsulfanium is sourced from PubChem (CID 163994100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).