disodium;5-[(3,4-dichlorobenzoyl)amino]-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate

C17H9Cl2NNa2O8S2 — CID 20578286

IUPACdisodium;5-[(3,4-dichlorobenzoyl)amino]-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
SMILESO=C(Nc1cc(SOO[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12)c1ccc(Cl)c(Cl)c1.[Na+].[Na+]
InChIInChI=1S/C17H11Cl2NO8S2.2Na/c18-12-2-1-8(5-13(12)19)17(22)20-14-6-10(29-28-27-23)3-9-4-11(30(24,25)26)7-15(21)16(9)14;;/h1-7,21,23H,(H,20,22)(H,24,25,26);;/q;2*+1/p-2
InChIKeyWGXCJWLNTNIGJC-UHFFFAOYSA-L
MW536.28 g/mol
LogP-2.75
Rot. Bonds6

About disodium;5-[(3,4-dichlorobenzoyl)amino]-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate

disodium;5-[(3,4-dichlorobenzoyl)amino]-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate (PubChem CID 20578286) has the molecular formula C17H9Cl2NNa2O8S2 and a molecular weight of 536.28 g/mol. Its IUPAC name is disodium;5-[(3,4-dichlorobenzoyl)amino]-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;5-[(3,4-dichlorobenzoyl)amino]-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
PubChem CID20578286
Molecular FormulaC17H9Cl2NNa2O8S2
Molecular Weight536.28 g/mol
Exact Mass534.89
IUPAC Namedisodium;5-[(3,4-dichlorobenzoyl)amino]-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
SMILESO=C(Nc1cc(SOO[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12)c1ccc(Cl)c(Cl)c1.[Na+].[Na+]
InChIInChI=1S/C17H11Cl2NO8S2.2Na/c18-12-2-1-8(5-13(12)19)17(22)20-14-6-10(29-28-27-23)3-9-4-11(30(24,25)26)7-15(21)16(9)14;;/h1-7,21,23H,(H,20,22)(H,24,25,26);;/q;2*+1/p-2
InChIKeyWGXCJWLNTNIGJC-UHFFFAOYSA-L
XLogP-2.75
TPSA148.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.28
LogP ≤ 5-2.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

disodium;5-amino-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 23553841
hexasodium;5-[[3-[[8-acetyloxy-3,6-bis(oxidoperoxysulfanyl)naphthalen-1-yl]carbamoyl]-5-[(8-acetyloxy-6-oxidoperoxysulfanyl-3-sulfonatonaphthalen-1-yl)carbamoyl]benzoyl]amino]-4-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 59106327
5-[(2,4-dichlorobenzoyl)amino]-4-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 20578281
tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate
CID 10056806
disodium;4-(ethanethioylamino)-5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 20727822
tetrasodium;7-oxidoperoxysulfanyl-3-[[4-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate
CID 21053519
6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate
CID 58716207
disodium;5-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 59940225
tetrasodium;7-oxidoperoxysulfanyl-3-[[3-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate
CID 58716167
disodium;4-[(2-amino-5-methylbenzoyl)amino]-5-hydroxynaphthalene-2,7-disulfonate
CID 159943215
tetrasodium;4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-2,7-disulfonate
CID 15654213
trisodium;2-[[4-chloro-6-[(5-hydroxy-7-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate
CID 59944354

Frequently Asked Questions

What is the IUPAC name of disodium;5-[(3,4-dichlorobenzoyl)amino]-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
The IUPAC name of disodium;5-[(3,4-dichlorobenzoyl)amino]-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate (CID 20578286) is disodium;5-[(3,4-dichlorobenzoyl)amino]-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate.
What is the SMILES notation for disodium;5-[(3,4-dichlorobenzoyl)amino]-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
The canonical SMILES for disodium;5-[(3,4-dichlorobenzoyl)amino]-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate is O=C(Nc1cc(SOO[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12)c1ccc(Cl)c(Cl)c1.[Na+].[Na+].
What is the InChIKey of disodium;5-[(3,4-dichlorobenzoyl)amino]-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
The InChIKey is WGXCJWLNTNIGJC-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H11Cl2NO8S2.2Na/c18-12-2-1-8(5-13(12)19)17(22)20-14-6-10(29-28-27-23)3-9-4-11(30(24,25)26)7-15(21)16(9)14;;/h1-7,21,23H,(H,20,22)(H,24,25,26);;/q;2*+1/p-2.
What are the key properties of disodium;5-[(3,4-dichlorobenzoyl)amino]-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
disodium;5-[(3,4-dichlorobenzoyl)amino]-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate has a molecular weight of 536.28 g/mol, XLogP of -2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[(3,4-dichlorobenzoyl)amino]-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate is sourced from PubChem (CID 20578286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).