[2-[2-(4-hydroxyphenyl)-1,2-dimethoxyethenyl]-4-methoxyphenyl]methanesulfinic acid

C18H20O6S — CID 90999352

IUPAC[2-[2-(4-hydroxyphenyl)-1,2-dimethoxyethenyl]-4-methoxyphenyl]methanesulfinic acid
SMILESCOC(=C(OC)c1cc(OC)ccc1CS(=O)O)c1ccc(O)cc1
InChIInChI=1S/C18H20O6S/c1-22-15-9-6-13(11-25(20)21)16(10-15)18(24-3)17(23-2)12-4-7-14(19)8-5-12/h4-10,19H,11H2,1-3H3,(H,20,21)
InChIKeyMQUYWKMTNFADAF-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.24
Rot. Bonds7

About [2-[2-(4-hydroxyphenyl)-1,2-dimethoxyethenyl]-4-methoxyphenyl]methanesulfinic acid

[2-[2-(4-hydroxyphenyl)-1,2-dimethoxyethenyl]-4-methoxyphenyl]methanesulfinic acid (PubChem CID 90999352) has the molecular formula C18H20O6S and a molecular weight of 364.42 g/mol. Its IUPAC name is [2-[2-(4-hydroxyphenyl)-1,2-dimethoxyethenyl]-4-methoxyphenyl]methanesulfinic acid.

Molecular Properties

Compound Name[2-[2-(4-hydroxyphenyl)-1,2-dimethoxyethenyl]-4-methoxyphenyl]methanesulfinic acid
PubChem CID90999352
Molecular FormulaC18H20O6S
Molecular Weight364.42 g/mol
Exact Mass364.10
IUPAC Name[2-[2-(4-hydroxyphenyl)-1,2-dimethoxyethenyl]-4-methoxyphenyl]methanesulfinic acid
SMILESCOC(=C(OC)c1cc(OC)ccc1CS(=O)O)c1ccc(O)cc1
InChIInChI=1S/C18H20O6S/c1-22-15-9-6-13(11-25(20)21)16(10-15)18(24-3)17(23-2)12-4-7-14(19)8-5-12/h4-10,19H,11H2,1-3H3,(H,20,21)
InChIKeyMQUYWKMTNFADAF-UHFFFAOYSA-N
XLogP3.24
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-4-methoxyphenyl)methanesulfinic acid
CID 174497645
4-(1,2-dimethoxy-2-phenylethenyl)phenol
CID 91321560
(4-hydroxyphenyl)-[5-methoxy-2-(methoxymethoxy)phenyl]methanone
CID 68911946
methyl 2-ethyl-5-methoxybenzoate
CID 89096132
2-(2,4-dimethoxyphenyl)ethanesulfinic acid
CID 68550384
1-(4-hydroxyphenyl)-2-(4-methoxyphenyl)ethanethione
CID 135990626
4-hydroxy-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 139088138
2-(2,4-dimethoxyphenyl)-N-(4-hydroxyphenyl)acetamide
CID 84554293
3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 23345320
methane;4-methoxyphenol
CID 159494332
4-[(E)-3-(4-methoxyphenyl)but-2-en-2-yl]phenol
CID 71251039
4-[(2-hydroxy-4-methoxyphenyl)methylamino]benzoic acid
CID 61262129

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-hydroxyphenyl)-1,2-dimethoxyethenyl]-4-methoxyphenyl]methanesulfinic acid?
The IUPAC name of [2-[2-(4-hydroxyphenyl)-1,2-dimethoxyethenyl]-4-methoxyphenyl]methanesulfinic acid (CID 90999352) is [2-[2-(4-hydroxyphenyl)-1,2-dimethoxyethenyl]-4-methoxyphenyl]methanesulfinic acid.
What is the SMILES notation for [2-[2-(4-hydroxyphenyl)-1,2-dimethoxyethenyl]-4-methoxyphenyl]methanesulfinic acid?
The canonical SMILES for [2-[2-(4-hydroxyphenyl)-1,2-dimethoxyethenyl]-4-methoxyphenyl]methanesulfinic acid is COC(=C(OC)c1cc(OC)ccc1CS(=O)O)c1ccc(O)cc1.
What is the InChIKey of [2-[2-(4-hydroxyphenyl)-1,2-dimethoxyethenyl]-4-methoxyphenyl]methanesulfinic acid?
The InChIKey is MQUYWKMTNFADAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6S/c1-22-15-9-6-13(11-25(20)21)16(10-15)18(24-3)17(23-2)12-4-7-14(19)8-5-12/h4-10,19H,11H2,1-3H3,(H,20,21).
What are the key properties of [2-[2-(4-hydroxyphenyl)-1,2-dimethoxyethenyl]-4-methoxyphenyl]methanesulfinic acid?
[2-[2-(4-hydroxyphenyl)-1,2-dimethoxyethenyl]-4-methoxyphenyl]methanesulfinic acid has a molecular weight of 364.42 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-hydroxyphenyl)-1,2-dimethoxyethenyl]-4-methoxyphenyl]methanesulfinic acid is sourced from PubChem (CID 90999352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).