disodium;[6-[(5-chloro-2-hydroxy-4-sulfanylphenyl)diazenyl]-5-hydroxynaphthalen-1-yl] sulfite;hydride

C16H12ClN2Na2O5S2- — CID 174568780

IUPACdisodium;[6-[(5-chloro-2-hydroxy-4-sulfanylphenyl)diazenyl]-5-hydroxynaphthalen-1-yl] sulfite;hydride
SMILESO=S([O-])Oc1cccc2c(O)c(/N=N/c3cc(Cl)c(S)cc3O)ccc12.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C16H11ClN2O5S2.2Na.2H/c17-10-6-12(13(20)7-15(10)25)19-18-11-5-4-8-9(16(11)21)2-1-3-14(8)24-26(22)23;;;;/h1-7,20-21,25H,(H,22,23);;;;/q;2*+1;2*-1/p-1/b19-18+;;;;
InChIKeyXKQGOQUBVCKGJI-UJWNJGKXSA-M
MW457.85 g/mol
LogP-0.99
Rot. Bonds4

About disodium;[6-[(5-chloro-2-hydroxy-4-sulfanylphenyl)diazenyl]-5-hydroxynaphthalen-1-yl] sulfite;hydride

disodium;[6-[(5-chloro-2-hydroxy-4-sulfanylphenyl)diazenyl]-5-hydroxynaphthalen-1-yl] sulfite;hydride (PubChem CID 174568780) has the molecular formula C16H12ClN2Na2O5S2- and a molecular weight of 457.85 g/mol. Its IUPAC name is disodium;[6-[(5-chloro-2-hydroxy-4-sulfanylphenyl)diazenyl]-5-hydroxynaphthalen-1-yl] sulfite;hydride.

Molecular Properties

Compound Namedisodium;[6-[(5-chloro-2-hydroxy-4-sulfanylphenyl)diazenyl]-5-hydroxynaphthalen-1-yl] sulfite;hydride
PubChem CID174568780
Molecular FormulaC16H12ClN2Na2O5S2-
Molecular Weight457.85 g/mol
Exact Mass456.97
IUPAC Namedisodium;[6-[(5-chloro-2-hydroxy-4-sulfanylphenyl)diazenyl]-5-hydroxynaphthalen-1-yl] sulfite;hydride
SMILESO=S([O-])Oc1cccc2c(O)c(/N=N/c3cc(Cl)c(S)cc3O)ccc12.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C16H11ClN2O5S2.2Na.2H/c17-10-6-12(13(20)7-15(10)25)19-18-11-5-4-8-9(16(11)21)2-1-3-14(8)24-26(22)23;;;;/h1-7,20-21,25H,(H,22,23);;;;/q;2*+1;2*-1/p-1/b19-18+;;;;
InChIKeyXKQGOQUBVCKGJI-UJWNJGKXSA-M
XLogP-0.99
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.85
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;[6-[(5-chloro-2-hydroxy-4-sulfanylphenyl)diazenyl]-5-hydroxynaphthalen-1-yl] sulfite;hydride?
The IUPAC name of disodium;[6-[(5-chloro-2-hydroxy-4-sulfanylphenyl)diazenyl]-5-hydroxynaphthalen-1-yl] sulfite;hydride (CID 174568780) is disodium;[6-[(5-chloro-2-hydroxy-4-sulfanylphenyl)diazenyl]-5-hydroxynaphthalen-1-yl] sulfite;hydride.
What is the SMILES notation for disodium;[6-[(5-chloro-2-hydroxy-4-sulfanylphenyl)diazenyl]-5-hydroxynaphthalen-1-yl] sulfite;hydride?
The canonical SMILES for disodium;[6-[(5-chloro-2-hydroxy-4-sulfanylphenyl)diazenyl]-5-hydroxynaphthalen-1-yl] sulfite;hydride is O=S([O-])Oc1cccc2c(O)c(/N=N/c3cc(Cl)c(S)cc3O)ccc12.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;[6-[(5-chloro-2-hydroxy-4-sulfanylphenyl)diazenyl]-5-hydroxynaphthalen-1-yl] sulfite;hydride?
The InChIKey is XKQGOQUBVCKGJI-UJWNJGKXSA-M. The full InChI is InChI=1S/C16H11ClN2O5S2.2Na.2H/c17-10-6-12(13(20)7-15(10)25)19-18-11-5-4-8-9(16(11)21)2-1-3-14(8)24-26(22)23;;;;/h1-7,20-21,25H,(H,22,23);;;;/q;2*+1;2*-1/p-1/b19-18+;;;;.
What are the key properties of disodium;[6-[(5-chloro-2-hydroxy-4-sulfanylphenyl)diazenyl]-5-hydroxynaphthalen-1-yl] sulfite;hydride?
disodium;[6-[(5-chloro-2-hydroxy-4-sulfanylphenyl)diazenyl]-5-hydroxynaphthalen-1-yl] sulfite;hydride has a molecular weight of 457.85 g/mol, XLogP of -0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[6-[(5-chloro-2-hydroxy-4-sulfanylphenyl)diazenyl]-5-hydroxynaphthalen-1-yl] sulfite;hydride is sourced from PubChem (CID 174568780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).