sodium 2,6-dichlorobenzenesulfonate

C6H3Cl2NaO3S — CID 21354545

IUPACsodium 2,6-dichlorobenzenesulfonate
SMILESO=S(=O)([O-])c1c(Cl)cccc1Cl.[Na+]
InChIInChI=1S/C6H4Cl2O3S.Na/c7-4-2-1-3-5(8)6(4)12(9,10)11;/h1-3H,(H,9,10,11);/q;+1/p-1
InChIKeyQFGYCDJQHAEPSZ-UHFFFAOYSA-M
MW249.05 g/mol
LogP-1.10
Rot. Bonds1

About sodium 2,6-dichlorobenzenesulfonate

sodium 2,6-dichlorobenzenesulfonate (PubChem CID 21354545) has the molecular formula C6H3Cl2NaO3S and a molecular weight of 249.05 g/mol. Its IUPAC name is sodium 2,6-dichlorobenzenesulfonate.

Molecular Properties

Compound Namesodium 2,6-dichlorobenzenesulfonate
PubChem CID21354545
Molecular FormulaC6H3Cl2NaO3S
Molecular Weight249.05 g/mol
Exact Mass247.91
IUPAC Namesodium 2,6-dichlorobenzenesulfonate
SMILESO=S(=O)([O-])c1c(Cl)cccc1Cl.[Na+]
InChIInChI=1S/C6H4Cl2O3S.Na/c7-4-2-1-3-5(8)6(4)12(9,10)11;/h1-3H,(H,9,10,11);/q;+1/p-1
InChIKeyQFGYCDJQHAEPSZ-UHFFFAOYSA-M
XLogP-1.10
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.05
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,3-dichloro-2-(4-chlorophenyl)sulfonylbenzene
CID 101290802
calcium bis(2,3-dichlorobenzenesulfonate)
CID 141357351
sodium 8-chloronaphthalene-1-sulfonate
CID 23667431
tripotassium;benzene-1,2,3-trisulfonate
CID 139908271
2,6-dichloro-N,N-diphenylbenzenesulfonamide
CID 3332865
2-chlorobenzenesulfonate;rubidium(1+)
CID 139842295
disodium;2,3,5,6-tetrachlorobenzene-1,4-disulfonate;dihydrate
CID 44657836
2-chloro-6-(3-chloro-2-sulfophenyl)benzenesulfonic acid
CID 87444552
2,6-difluorobenzenesulfonate
CID 22057225
2,6-dimethylbenzenesulfonate
CID 3015432
potassium 2,6-dimethylbenzenesulfonate
CID 23703042
2,6-dichloro-N,N-diethylbenzenesulfonamide
CID 3331535

Frequently Asked Questions

What is the IUPAC name of sodium 2,6-dichlorobenzenesulfonate?
The IUPAC name of sodium 2,6-dichlorobenzenesulfonate (CID 21354545) is sodium 2,6-dichlorobenzenesulfonate.
What is the SMILES notation for sodium 2,6-dichlorobenzenesulfonate?
The canonical SMILES for sodium 2,6-dichlorobenzenesulfonate is O=S(=O)([O-])c1c(Cl)cccc1Cl.[Na+].
What is the InChIKey of sodium 2,6-dichlorobenzenesulfonate?
The InChIKey is QFGYCDJQHAEPSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4Cl2O3S.Na/c7-4-2-1-3-5(8)6(4)12(9,10)11;/h1-3H,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 2,6-dichlorobenzenesulfonate?
sodium 2,6-dichlorobenzenesulfonate has a molecular weight of 249.05 g/mol, XLogP of -1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,6-dichlorobenzenesulfonate is sourced from PubChem (CID 21354545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).