5-chloro-2-methylbenzenediazonium;5-sulfonaphthalene-1-sulfonate

C17H13ClN2O6S2 — CID 21424293

IUPAC5-chloro-2-methylbenzenediazonium;5-sulfonaphthalene-1-sulfonate
SMILESCc1ccc(Cl)cc1[N+]#N.O=S(=O)([O-])c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C10H8O6S2.C7H6ClN2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;1-5-2-3-6(8)4-7(5)10-9/h1-6H,(H,11,12,13)(H,14,15,16);2-4H,1H3/q;+1/p-1
InChIKeySGEIBXBCRKDSPV-UHFFFAOYSA-M
MW440.89 g/mol
LogP4.12
Rot. Bonds2

About 5-chloro-2-methylbenzenediazonium;5-sulfonaphthalene-1-sulfonate

5-chloro-2-methylbenzenediazonium;5-sulfonaphthalene-1-sulfonate (PubChem CID 21424293) has the molecular formula C17H13ClN2O6S2 and a molecular weight of 440.89 g/mol. Its IUPAC name is 5-chloro-2-methylbenzenediazonium;5-sulfonaphthalene-1-sulfonate.

Molecular Properties

Compound Name5-chloro-2-methylbenzenediazonium;5-sulfonaphthalene-1-sulfonate
PubChem CID21424293
Molecular FormulaC17H13ClN2O6S2
Molecular Weight440.89 g/mol
Exact Mass439.99
IUPAC Name5-chloro-2-methylbenzenediazonium;5-sulfonaphthalene-1-sulfonate
SMILESCc1ccc(Cl)cc1[N+]#N.O=S(=O)([O-])c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C10H8O6S2.C7H6ClN2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;1-5-2-3-6(8)4-7(5)10-9/h1-6H,(H,11,12,13)(H,14,15,16);2-4H,1H3/q;+1/p-1
InChIKeySGEIBXBCRKDSPV-UHFFFAOYSA-M
XLogP4.12
TPSA139.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichlorobenzenediazonium;5-sulfonaphthalene-1-sulfonate
CID 19908751
bis(2,4-dichlorobenzenediazonium);naphthalene-1,5-disulfonate;hydrate
CID 56844299
5-sulfonaphthalene-1-sulfonate
CID 3517121
3-amino-5-sulfonaphthalene-1-sulfonate
CID 5143627
sodium 3-diazonio-4-hydroxynaphthalene-1-sulfonate
CID 23707139
calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270
5-chloro-2-methylbenzenesulfonic acid;hydrochloride
CID 88793134
naphthalene-1,5-disulfonic acid;silver
CID 88762000
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
sodium;7-amino-5-sulfonaphthalene-1-sulfonate;hydride;hydron
CID 173209773
dipotassium;2-methylnaphthalene-1,5-disulfonate
CID 20739196
3-methylnaphthalene-1,5-disulfonate
CID 58611257

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylbenzenediazonium;5-sulfonaphthalene-1-sulfonate?
The IUPAC name of 5-chloro-2-methylbenzenediazonium;5-sulfonaphthalene-1-sulfonate (CID 21424293) is 5-chloro-2-methylbenzenediazonium;5-sulfonaphthalene-1-sulfonate.
What is the SMILES notation for 5-chloro-2-methylbenzenediazonium;5-sulfonaphthalene-1-sulfonate?
The canonical SMILES for 5-chloro-2-methylbenzenediazonium;5-sulfonaphthalene-1-sulfonate is Cc1ccc(Cl)cc1[N+]#N.O=S(=O)([O-])c1cccc2c(S(=O)(=O)O)cccc12.
What is the InChIKey of 5-chloro-2-methylbenzenediazonium;5-sulfonaphthalene-1-sulfonate?
The InChIKey is SGEIBXBCRKDSPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8O6S2.C7H6ClN2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;1-5-2-3-6(8)4-7(5)10-9/h1-6H,(H,11,12,13)(H,14,15,16);2-4H,1H3/q;+1/p-1.
What are the key properties of 5-chloro-2-methylbenzenediazonium;5-sulfonaphthalene-1-sulfonate?
5-chloro-2-methylbenzenediazonium;5-sulfonaphthalene-1-sulfonate has a molecular weight of 440.89 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylbenzenediazonium;5-sulfonaphthalene-1-sulfonate is sourced from PubChem (CID 21424293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).