sodium 3,4-dimethoxybenzenesulfinate

C8H9NaO4S — CID 23690751

IUPACsodium 3,4-dimethoxybenzenesulfinate
SMILESCOc1ccc(S(=O)[O-])cc1OC.[Na+]
InChIInChI=1S/C8H10O4S.Na/c1-11-7-4-3-6(13(9)10)5-8(7)12-2;/h3-5H,1-2H3,(H,9,10);/q;+1/p-1
InChIKeyZZOBQFHCDOZDRH-UHFFFAOYSA-M
MW224.21 g/mol
LogP-2.05
Rot. Bonds3

About sodium 3,4-dimethoxybenzenesulfinate

sodium 3,4-dimethoxybenzenesulfinate (PubChem CID 23690751) has the molecular formula C8H9NaO4S and a molecular weight of 224.21 g/mol. Its IUPAC name is sodium 3,4-dimethoxybenzenesulfinate.

Molecular Properties

Compound Namesodium 3,4-dimethoxybenzenesulfinate
PubChem CID23690751
Molecular FormulaC8H9NaO4S
Molecular Weight224.21 g/mol
Exact Mass224.01
IUPAC Namesodium 3,4-dimethoxybenzenesulfinate
SMILESCOc1ccc(S(=O)[O-])cc1OC.[Na+]
InChIInChI=1S/C8H10O4S.Na/c1-11-7-4-3-6(13(9)10)5-8(7)12-2;/h3-5H,1-2H3,(H,9,10);/q;+1/p-1
InChIKeyZZOBQFHCDOZDRH-UHFFFAOYSA-M
XLogP-2.05
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 5-2.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-Dihydro-1,4-benzodioxine-6-sulfonamide
CID 2769942
4-Sulfophenylmethallyl ether
CID 23677970
Sulfogaiacol
CID 4874
4-Methoxybenzenesulfonyl chloride
CID 7401
3,4-Dimethoxybenzene-1-thiol
CID 136539
N-hexyl-3,4-dimethoxybenzenesulfonamide
CID 3243273
4-[(3,4-Dimethoxyphenyl)sulfonyl]-1,2-dimethoxybenzene
CID 650478
Thiocol
CID 102601439
3,4-Dimethoxybenzene-1-sulfonamide
CID 679488
3,4-Diethoxybenzene-1-sulfonamide
CID 4962704
4-Methoxybenzenesulfonic acid
CID 604723
3,4-Dimethoxybenzenesulfonyl chloride
CID 2734183

Frequently Asked Questions

What is the IUPAC name of sodium 3,4-dimethoxybenzenesulfinate?
The IUPAC name of sodium 3,4-dimethoxybenzenesulfinate (CID 23690751) is sodium 3,4-dimethoxybenzenesulfinate.
What is the SMILES notation for sodium 3,4-dimethoxybenzenesulfinate?
The canonical SMILES for sodium 3,4-dimethoxybenzenesulfinate is COc1ccc(S(=O)[O-])cc1OC.[Na+].
What is the InChIKey of sodium 3,4-dimethoxybenzenesulfinate?
The InChIKey is ZZOBQFHCDOZDRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O4S.Na/c1-11-7-4-3-6(13(9)10)5-8(7)12-2;/h3-5H,1-2H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 3,4-dimethoxybenzenesulfinate?
sodium 3,4-dimethoxybenzenesulfinate has a molecular weight of 224.21 g/mol, XLogP of -2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,4-dimethoxybenzenesulfinate is sourced from PubChem (CID 23690751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).