disodium;4-chloro-3-(sulfonatodiazenyl)benzenesulfonate

C6H3ClN2Na2O6S2 — CID 102504033

IUPACdisodium;4-chloro-3-(sulfonatodiazenyl)benzenesulfonate
SMILESO=S(=O)([O-])/N=N/c1cc(S(=O)(=O)[O-])ccc1Cl.[Na+].[Na+]
InChIInChI=1S/C6H5ClN2O6S2.2Na/c7-5-2-1-4(16(10,11)12)3-6(5)8-9-17(13,14)15;;/h1-3H,(H,10,11,12)(H,13,14,15);;/q;2*+1/p-2/b9-8+;;
InChIKeyUNDRMFUFCPAYQG-YEUQMBKVSA-L
MW344.67 g/mol
LogP-5.20
Rot. Bonds3

About disodium;4-chloro-3-(sulfonatodiazenyl)benzenesulfonate

disodium;4-chloro-3-(sulfonatodiazenyl)benzenesulfonate (PubChem CID 102504033) has the molecular formula C6H3ClN2Na2O6S2 and a molecular weight of 344.67 g/mol. Its IUPAC name is disodium;4-chloro-3-(sulfonatodiazenyl)benzenesulfonate.

Molecular Properties

Compound Namedisodium;4-chloro-3-(sulfonatodiazenyl)benzenesulfonate
PubChem CID102504033
Molecular FormulaC6H3ClN2Na2O6S2
Molecular Weight344.67 g/mol
Exact Mass343.89
IUPAC Namedisodium;4-chloro-3-(sulfonatodiazenyl)benzenesulfonate
SMILESO=S(=O)([O-])/N=N/c1cc(S(=O)(=O)[O-])ccc1Cl.[Na+].[Na+]
InChIInChI=1S/C6H5ClN2O6S2.2Na/c7-5-2-1-4(16(10,11)12)3-6(5)8-9-17(13,14)15;;/h1-3H,(H,10,11,12)(H,13,14,15);;/q;2*+1/p-2/b9-8+;;
InChIKeyUNDRMFUFCPAYQG-YEUQMBKVSA-L
XLogP-5.20
TPSA139.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.67
LogP ≤ 5-5.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-Chlorometanilic acid
CID 66817
Benzenesulfonic acid, 4-chloro-3-nitro-, sodium salt (1:1)
CID 87246
3-Amino-4-chlorobenzenesulphonamide
CID 95794
3-Amino-4-chlorobenzenesulphonyl fluoride
CID 97383
Benzenesulfonic acid, 4-chloro-3-nitro-, potassium salt (1:1)
CID 81181
CID 44654283
CID 44654283
Sodium;4-chloro-3-nitro-benzenesulfonate
CID 44654295
3-Amino-4-chlorobenzene-1-sulfonamide hydrochloride
CID 132353958
Benzenesulfonic acid, 3-[2-(4-aminophenyl)diazenyl]-4-chloro-, sodium salt (1:1)
CID 23675869
Sodium 3-amino-4-chlorobenzenesulphonate
CID 23696807
4-Chloro-3-nitrobenzenesulfinate
CID 4097543
4-[(2-Chloro-5-sulfophenyl)diazenyl]benzenediazonium
CID 106339

Frequently Asked Questions

What is the IUPAC name of disodium;4-chloro-3-(sulfonatodiazenyl)benzenesulfonate?
The IUPAC name of disodium;4-chloro-3-(sulfonatodiazenyl)benzenesulfonate (CID 102504033) is disodium;4-chloro-3-(sulfonatodiazenyl)benzenesulfonate.
What is the SMILES notation for disodium;4-chloro-3-(sulfonatodiazenyl)benzenesulfonate?
The canonical SMILES for disodium;4-chloro-3-(sulfonatodiazenyl)benzenesulfonate is O=S(=O)([O-])/N=N/c1cc(S(=O)(=O)[O-])ccc1Cl.[Na+].[Na+].
What is the InChIKey of disodium;4-chloro-3-(sulfonatodiazenyl)benzenesulfonate?
The InChIKey is UNDRMFUFCPAYQG-YEUQMBKVSA-L. The full InChI is InChI=1S/C6H5ClN2O6S2.2Na/c7-5-2-1-4(16(10,11)12)3-6(5)8-9-17(13,14)15;;/h1-3H,(H,10,11,12)(H,13,14,15);;/q;2*+1/p-2/b9-8+;;.
What are the key properties of disodium;4-chloro-3-(sulfonatodiazenyl)benzenesulfonate?
disodium;4-chloro-3-(sulfonatodiazenyl)benzenesulfonate has a molecular weight of 344.67 g/mol, XLogP of -5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-chloro-3-(sulfonatodiazenyl)benzenesulfonate is sourced from PubChem (CID 102504033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).