disodium;2-chloro-5-(3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate

C12H7ClNa2O8S3 — CID 59487946

IUPACdisodium;2-chloro-5-(3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)c2cccc(SOO[O-])c2)ccc1Cl.[Na+].[Na+]
InChIInChI=1S/C12H9ClO8S3.2Na/c13-11-5-4-10(7-12(11)24(17,18)19)23(15,16)9-3-1-2-8(6-9)22-21-20-14;;/h1-7,14H,(H,17,18,19);;/q;2*+1/p-2
InChIKeyFTEJZYGLVAZVOI-UHFFFAOYSA-L
MW456.81 g/mol
LogP-4.68
Rot. Bonds6

About disodium;2-chloro-5-(3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate

disodium;2-chloro-5-(3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate (PubChem CID 59487946) has the molecular formula C12H7ClNa2O8S3 and a molecular weight of 456.81 g/mol. Its IUPAC name is disodium;2-chloro-5-(3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate.

Molecular Properties

Compound Namedisodium;2-chloro-5-(3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate
PubChem CID59487946
Molecular FormulaC12H7ClNa2O8S3
Molecular Weight456.81 g/mol
Exact Mass455.88
IUPAC Namedisodium;2-chloro-5-(3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)c2cccc(SOO[O-])c2)ccc1Cl.[Na+].[Na+]
InChIInChI=1S/C12H9ClO8S3.2Na/c13-11-5-4-10(7-12(11)24(17,18)19)23(15,16)9-3-1-2-8(6-9)22-21-20-14;;/h1-7,14H,(H,17,18,19);;/q;2*+1/p-2
InChIKeyFTEJZYGLVAZVOI-UHFFFAOYSA-L
XLogP-4.68
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.81
LogP ≤ 5-4.68
H-Bond Donors ≤ 50
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

dipotassium;2-chloro-5-(4-chloro-3-sulfonatophenyl)sulfonylbenzenesulfonate
CID 23071661
3-[[(3-oxidoperoxysulfanylphenyl)methyl-[(3-sulfonatophenyl)methyl]amino]methyl]benzenesulfonate
CID 21023408
pentasodium;6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
CID 22964943
sodium 3-oxidoperoxysulfanylbenzoyl chloride
CID 18336390
disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate
CID 23547346
tetrasodium;6-[[4-chloro-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
CID 21338047
sodium 5-amino-2-chlorobenzenesulfonate
CID 102504052
6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate
CID 58716207
tetrasodium;7-oxidoperoxysulfanyl-3-[[3-[(3-oxidoperoxysulfanyl-6-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-2-sulfonate
CID 58716167
disodium;6-[[4-anilino-6-[(6-oxidoperoxysulfanylnaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-2-sulfonate
CID 58716222
5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 169293338
calcium bis(5-amino-2-chlorobenzenesulfonate)
CID 102504051

Frequently Asked Questions

What is the IUPAC name of disodium;2-chloro-5-(3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate?
The IUPAC name of disodium;2-chloro-5-(3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate (CID 59487946) is disodium;2-chloro-5-(3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate.
What is the SMILES notation for disodium;2-chloro-5-(3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate?
The canonical SMILES for disodium;2-chloro-5-(3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate is O=S(=O)([O-])c1cc(S(=O)(=O)c2cccc(SOO[O-])c2)ccc1Cl.[Na+].[Na+].
What is the InChIKey of disodium;2-chloro-5-(3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate?
The InChIKey is FTEJZYGLVAZVOI-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H9ClO8S3.2Na/c13-11-5-4-10(7-12(11)24(17,18)19)23(15,16)9-3-1-2-8(6-9)22-21-20-14;;/h1-7,14H,(H,17,18,19);;/q;2*+1/p-2.
What are the key properties of disodium;2-chloro-5-(3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate?
disodium;2-chloro-5-(3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate has a molecular weight of 456.81 g/mol, XLogP of -4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-chloro-5-(3-oxidoperoxysulfanylphenyl)sulfonylbenzenesulfonate is sourced from PubChem (CID 59487946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).