sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate

C6H5Cl2NaO3S — CID 159222808

IUPACsodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate
SMILESO=S(=O)([O-])C1(Cl)C=CC=CC1Cl.[Na+]
InChIInChI=1S/C6H6Cl2O3S.Na/c7-5-3-1-2-4-6(5,8)12(9,10)11;/h1-5H,(H,9,10,11);/q;+1/p-1
InChIKeyKRXHRWDHXLYTOX-UHFFFAOYSA-M
MW251.07 g/mol
LogP-1.80
Rot. Bonds1

About sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate

sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate (PubChem CID 159222808) has the molecular formula C6H5Cl2NaO3S and a molecular weight of 251.07 g/mol. Its IUPAC name is sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Namesodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate
PubChem CID159222808
Molecular FormulaC6H5Cl2NaO3S
Molecular Weight251.07 g/mol
Exact Mass249.92
IUPAC Namesodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate
SMILESO=S(=O)([O-])C1(Cl)C=CC=CC1Cl.[Na+]
InChIInChI=1S/C6H6Cl2O3S.Na/c7-5-3-1-2-4-6(5,8)12(9,10)11;/h1-5H,(H,9,10,11);/q;+1/p-1
InChIKeyKRXHRWDHXLYTOX-UHFFFAOYSA-M
XLogP-1.80
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.07
LogP ≤ 5-1.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,6-dichloro-5-[(1,6-dichlorocyclohexa-2,4-dien-1-yl)disulfanyl]cyclohexa-1,3-diene
CID 175564922
6-chlorocyclohexa-2,4-diene-1,1-diamine
CID 174711807
1-(1,6-dichlorocyclohexa-2,4-dien-1-yl)ethanone
CID 150946013
calcium;bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate);hydrate
CID 140991949
1,6-dimethylcyclohexa-2,4-diene-1-sulfonate;tetramethylazanium
CID 155713195
5,6-dichloro-5-isothiocyanatocyclohexa-1,3-diene
CID 175251987
6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide
CID 150992639
(1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 174997196
1-tert-butyl-4-[2-(1-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylethyl]benzene
CID 166517162
1-chloro-6-methylcyclohexa-2,4-dien-1-ol
CID 150816987
(1S)-6-chloro-1-ethylcyclohexa-2,4-dien-1-ol
CID 175335226
(1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 124527543

Frequently Asked Questions

What is the IUPAC name of sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate (CID 159222808) is sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate is O=S(=O)([O-])C1(Cl)C=CC=CC1Cl.[Na+].
What is the InChIKey of sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate?
The InChIKey is KRXHRWDHXLYTOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6Cl2O3S.Na/c7-5-3-1-2-4-6(5,8)12(9,10)11;/h1-5H,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate?
sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate has a molecular weight of 251.07 g/mol, XLogP of -1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 159222808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).