2,3,5-trimethoxybenzenesulfinate

C9H11O5S- — CID 67493178

IUPAC2,3,5-trimethoxybenzenesulfinate
SMILESCOc1cc(OC)c(OC)c(S(=O)[O-])c1
InChIInChI=1S/C9H12O5S/c1-12-6-4-7(13-2)9(14-3)8(5-6)15(10)11/h4-5H,1-3H3,(H,10,11)/p-1
InChIKeyKLHVIYZBHJKEET-UHFFFAOYSA-M
MW231.25 g/mol
LogP0.95
Rot. Bonds4

About 2,3,5-trimethoxybenzenesulfinate

2,3,5-trimethoxybenzenesulfinate (PubChem CID 67493178) has the molecular formula C9H11O5S- and a molecular weight of 231.25 g/mol. Its IUPAC name is 2,3,5-trimethoxybenzenesulfinate.

Molecular Properties

Compound Name2,3,5-trimethoxybenzenesulfinate
PubChem CID67493178
Molecular FormulaC9H11O5S-
Molecular Weight231.25 g/mol
Exact Mass231.03
IUPAC Name2,3,5-trimethoxybenzenesulfinate
SMILESCOc1cc(OC)c(OC)c(S(=O)[O-])c1
InChIInChI=1S/C9H12O5S/c1-12-6-4-7(13-2)9(14-3)8(5-6)15(10)11/h4-5H,1-3H3,(H,10,11)/p-1
InChIKeyKLHVIYZBHJKEET-UHFFFAOYSA-M
XLogP0.95
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 3,4,5-trimethoxybenzenesulfinate
CID 23675416
1-fluoro-2,3,5-trimethoxybenzene
CID 151392889
1,2,3,5-tetramethoxybenzene;1,2,4-trimethoxybenzene
CID 54271001
2-methoxy-5-methylbenzenesulfinate
CID 20648094
sodium 5-chloro-2,4-dimethoxybenzenesulfinate
CID 165456063
sodium 4-methoxy-2,6-dimethylbenzenesulfinate
CID 131024567
potassium 2-methoxybenzenesulfinate
CID 70117508
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate
CID 162457630
sodium 5-bromo-2-methoxybenzenesulfinate
CID 67162120
sodium 5-chloro-2-methoxybenzenesulfinate
CID 163359752
4-methoxy-2-(trimethylazaniumyl)benzenesulfinate
CID 174523350

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethoxybenzenesulfinate?
The IUPAC name of 2,3,5-trimethoxybenzenesulfinate (CID 67493178) is 2,3,5-trimethoxybenzenesulfinate.
What is the SMILES notation for 2,3,5-trimethoxybenzenesulfinate?
The canonical SMILES for 2,3,5-trimethoxybenzenesulfinate is COc1cc(OC)c(OC)c(S(=O)[O-])c1.
What is the InChIKey of 2,3,5-trimethoxybenzenesulfinate?
The InChIKey is KLHVIYZBHJKEET-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O5S/c1-12-6-4-7(13-2)9(14-3)8(5-6)15(10)11/h4-5H,1-3H3,(H,10,11)/p-1.
What are the key properties of 2,3,5-trimethoxybenzenesulfinate?
2,3,5-trimethoxybenzenesulfinate has a molecular weight of 231.25 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethoxybenzenesulfinate is sourced from PubChem (CID 67493178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).