sodium 3-chloro-2,6-dimethoxybenzenesulfinate

C8H8ClNaO4S — CID 165454400

IUPACsodium 3-chloro-2,6-dimethoxybenzenesulfinate
SMILESCOc1ccc(Cl)c(OC)c1S(=O)[O-].[Na+]
InChIInChI=1S/C8H9ClO4S.Na/c1-12-6-4-3-5(9)7(13-2)8(6)14(10)11;/h3-4H,1-2H3,(H,10,11);/q;+1/p-1
InChIKeyHXIAFKDHMMRIKU-UHFFFAOYSA-M
MW258.66 g/mol
LogP-1.40
Rot. Bonds3

About sodium 3-chloro-2,6-dimethoxybenzenesulfinate

sodium 3-chloro-2,6-dimethoxybenzenesulfinate (PubChem CID 165454400) has the molecular formula C8H8ClNaO4S and a molecular weight of 258.66 g/mol. Its IUPAC name is sodium 3-chloro-2,6-dimethoxybenzenesulfinate.

Molecular Properties

Compound Namesodium 3-chloro-2,6-dimethoxybenzenesulfinate
PubChem CID165454400
Molecular FormulaC8H8ClNaO4S
Molecular Weight258.66 g/mol
Exact Mass257.97
IUPAC Namesodium 3-chloro-2,6-dimethoxybenzenesulfinate
SMILESCOc1ccc(Cl)c(OC)c1S(=O)[O-].[Na+]
InChIInChI=1S/C8H9ClO4S.Na/c1-12-6-4-3-5(9)7(13-2)8(6)14(10)11;/h3-4H,1-2H3,(H,10,11);/q;+1/p-1
InChIKeyHXIAFKDHMMRIKU-UHFFFAOYSA-M
XLogP-1.40
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 5-1.40
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

sodium 3,4,5-trimethoxybenzenesulfinate
CID 23675416
sodium 5-chloro-2-methoxybenzenesulfinate
CID 163359752
3-chloro-2,6-dimethoxybenzaldehyde
CID 15414486
sodium 5-chloro-2,4-dimethoxybenzenesulfinate
CID 165456063
1-chloro-4-methoxynaphthalene
CID 606038
sodium 2,6-dichlorobenzenesulfinate
CID 18345412
2,6-dimethoxy-4-methylbenzenesulfinate
CID 57323633
6-chloro-2,3-dimethoxybenzaldehyde
CID 19389247
4-methoxy-3-methylbenzenesulfinate
CID 23442728
5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate
CID 162457630
(3-chloro-2,6-dimethoxyphenyl)-(2-chloro-6-methoxyphenyl)methanone
CID 152725643
sodium 5-bromo-2-methoxybenzenesulfinate
CID 67162120

Frequently Asked Questions

What is the IUPAC name of sodium 3-chloro-2,6-dimethoxybenzenesulfinate?
The IUPAC name of sodium 3-chloro-2,6-dimethoxybenzenesulfinate (CID 165454400) is sodium 3-chloro-2,6-dimethoxybenzenesulfinate.
What is the SMILES notation for sodium 3-chloro-2,6-dimethoxybenzenesulfinate?
The canonical SMILES for sodium 3-chloro-2,6-dimethoxybenzenesulfinate is COc1ccc(Cl)c(OC)c1S(=O)[O-].[Na+].
What is the InChIKey of sodium 3-chloro-2,6-dimethoxybenzenesulfinate?
The InChIKey is HXIAFKDHMMRIKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9ClO4S.Na/c1-12-6-4-3-5(9)7(13-2)8(6)14(10)11;/h3-4H,1-2H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 3-chloro-2,6-dimethoxybenzenesulfinate?
sodium 3-chloro-2,6-dimethoxybenzenesulfinate has a molecular weight of 258.66 g/mol, XLogP of -1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-chloro-2,6-dimethoxybenzenesulfinate is sourced from PubChem (CID 165454400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).