3-(2-hydroxy-4-methoxyphenyl)benzenesulfinate

C13H11O4S- — CID 175483701

IUPAC3-(2-hydroxy-4-methoxyphenyl)benzenesulfinate
SMILESCOc1ccc(-c2cccc(S(=O)[O-])c2)c(O)c1
InChIInChI=1S/C13H12O4S/c1-17-10-5-6-12(13(14)8-10)9-3-2-4-11(7-9)18(15)16/h2-8,14H,1H3,(H,15,16)/p-1
InChIKeyACDKLBOOCQOWDF-UHFFFAOYSA-M
MW263.29 g/mol
LogP2.31
Rot. Bonds3

About 3-(2-hydroxy-4-methoxyphenyl)benzenesulfinate

3-(2-hydroxy-4-methoxyphenyl)benzenesulfinate (PubChem CID 175483701) has the molecular formula C13H11O4S- and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-(2-hydroxy-4-methoxyphenyl)benzenesulfinate.

Molecular Properties

Compound Name3-(2-hydroxy-4-methoxyphenyl)benzenesulfinate
PubChem CID175483701
Molecular FormulaC13H11O4S-
Molecular Weight263.29 g/mol
Exact Mass263.04
IUPAC Name3-(2-hydroxy-4-methoxyphenyl)benzenesulfinate
SMILESCOc1ccc(-c2cccc(S(=O)[O-])c2)c(O)c1
InChIInChI=1S/C13H12O4S/c1-17-10-5-6-12(13(14)8-10)9-3-2-4-11(7-9)18(15)16/h2-8,14H,1H3,(H,15,16)/p-1
InChIKeyACDKLBOOCQOWDF-UHFFFAOYSA-M
XLogP2.31
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-phenylphenol;propan-2-one
CID 175099013
4-(3-methoxyphenyl)benzenesulfinate
CID 57318230
5-methoxy-2-(4-methoxyphenyl)phenol
CID 10933283
2-(3-methoxyphenyl)benzene-1,4-diol
CID 83534427
5-amino-2-(3-methoxyphenyl)phenol
CID 12067776
5-amino-2-(3-methoxyphenyl)phenol;hydrochloride
CID 22023330
2-[3-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)phenyl]-5-methoxyphenol
CID 20730822
5-methoxy-3-(3-methoxyphenyl)benzene-1,2-diol
CID 67689440
6-(2,5-dimethoxyphenyl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 71476627
4-[3-(2,4-dihydroxyphenyl)phenyl]benzene-1,3-diol
CID 153306376
2-[2-(3-methoxyphenyl)phenyl]phenol
CID 135057832
1-(3-fluorophenyl)-2-iodo-4-methoxybenzene
CID 172675013

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4-methoxyphenyl)benzenesulfinate?
The IUPAC name of 3-(2-hydroxy-4-methoxyphenyl)benzenesulfinate (CID 175483701) is 3-(2-hydroxy-4-methoxyphenyl)benzenesulfinate.
What is the SMILES notation for 3-(2-hydroxy-4-methoxyphenyl)benzenesulfinate?
The canonical SMILES for 3-(2-hydroxy-4-methoxyphenyl)benzenesulfinate is COc1ccc(-c2cccc(S(=O)[O-])c2)c(O)c1.
What is the InChIKey of 3-(2-hydroxy-4-methoxyphenyl)benzenesulfinate?
The InChIKey is ACDKLBOOCQOWDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12O4S/c1-17-10-5-6-12(13(14)8-10)9-3-2-4-11(7-9)18(15)16/h2-8,14H,1H3,(H,15,16)/p-1.
What are the key properties of 3-(2-hydroxy-4-methoxyphenyl)benzenesulfinate?
3-(2-hydroxy-4-methoxyphenyl)benzenesulfinate has a molecular weight of 263.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4-methoxyphenyl)benzenesulfinate is sourced from PubChem (CID 175483701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).