2-[2-hydroxy-5-(hydroxymethyl)-3-sulfanyloxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol

C15H16O6S — CID 139407134

IUPAC2-[2-hydroxy-5-(hydroxymethyl)-3-sulfanyloxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol
SMILESCOc1cc(CO)cc(-c2cc(CO)cc(OS)c2O)c1O
InChIInChI=1S/C15H16O6S/c1-20-12-4-8(6-16)2-10(14(12)18)11-3-9(7-17)5-13(21-22)15(11)19/h2-5,16-19,22H,6-7H2,1H3
InChIKeySADOQISGOVNROD-UHFFFAOYSA-N
MW324.35 g/mol
LogP1.98
Rot. Bonds5

About 2-[2-hydroxy-5-(hydroxymethyl)-3-sulfanyloxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol

2-[2-hydroxy-5-(hydroxymethyl)-3-sulfanyloxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol (PubChem CID 139407134) has the molecular formula C15H16O6S and a molecular weight of 324.35 g/mol. Its IUPAC name is 2-[2-hydroxy-5-(hydroxymethyl)-3-sulfanyloxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol.

Molecular Properties

Compound Name2-[2-hydroxy-5-(hydroxymethyl)-3-sulfanyloxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol
PubChem CID139407134
Molecular FormulaC15H16O6S
Molecular Weight324.35 g/mol
Exact Mass324.07
IUPAC Name2-[2-hydroxy-5-(hydroxymethyl)-3-sulfanyloxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol
SMILESCOc1cc(CO)cc(-c2cc(CO)cc(OS)c2O)c1O
InChIInChI=1S/C15H16O6S/c1-20-12-4-8(6-16)2-10(14(12)18)11-3-9(7-17)5-13(21-22)15(11)19/h2-5,16-19,22H,6-7H2,1H3
InChIKeySADOQISGOVNROD-UHFFFAOYSA-N
XLogP1.98
TPSA99.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxypropyl 3-[4-hydroxy-3-[2-hydroxy-5-[3-(3-hydroxypropoxy)-3-oxopropyl]-3-methoxyphenyl]-5-methoxyphenyl]propanoate
CID 162818155
[3-[5-(hydroxymethyl)-2-(oxiran-2-ylmethoxy)-3-sulfanyloxyphenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)phenyl]methanol
CID 166921870
4-(chloromethyl)-2,6-dimethoxyphenol
CID 86126298
[3-[5-(hydroxymethyl)-2-methoxyphenyl]-4-methoxyphenyl]methanol
CID 642903
2,4-bis(hydroxymethyl)-6-methoxyphenol;2-methoxyphenol
CID 70503529
[4-(hydroxymethyl)-2,6-dimethoxyphenyl]boronic acid
CID 54470355
2-(hydroxymethyl)-4-(3-hydroxypropyl)-6-methoxyphenol
CID 162036765
2-(2-hydroxy-5-iodo-3-methoxyphenyl)-4-iodo-6-methoxyphenol
CID 135271643
4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenol
CID 22669970
2-(2-hydroxy-4,5-dimethylphenyl)-4-methyl-6-sulfanyloxyphenol
CID 129015641
1-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]propane-1,2,3-triol
CID 170818728
4-(hydroxymethyl)-2,6-dimethoxybenzene-1,3-diol
CID 149144682

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-5-(hydroxymethyl)-3-sulfanyloxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol?
The IUPAC name of 2-[2-hydroxy-5-(hydroxymethyl)-3-sulfanyloxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol (CID 139407134) is 2-[2-hydroxy-5-(hydroxymethyl)-3-sulfanyloxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol.
What is the SMILES notation for 2-[2-hydroxy-5-(hydroxymethyl)-3-sulfanyloxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol?
The canonical SMILES for 2-[2-hydroxy-5-(hydroxymethyl)-3-sulfanyloxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol is COc1cc(CO)cc(-c2cc(CO)cc(OS)c2O)c1O.
What is the InChIKey of 2-[2-hydroxy-5-(hydroxymethyl)-3-sulfanyloxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol?
The InChIKey is SADOQISGOVNROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6S/c1-20-12-4-8(6-16)2-10(14(12)18)11-3-9(7-17)5-13(21-22)15(11)19/h2-5,16-19,22H,6-7H2,1H3.
What are the key properties of 2-[2-hydroxy-5-(hydroxymethyl)-3-sulfanyloxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol?
2-[2-hydroxy-5-(hydroxymethyl)-3-sulfanyloxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol has a molecular weight of 324.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-5-(hydroxymethyl)-3-sulfanyloxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol is sourced from PubChem (CID 139407134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).