5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate

C11H8O6S2-2 — CID 169293338

IUPAC5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
SMILESCc1cc(SOO[O-])cc2cc(S(=O)(=O)[O-])ccc12
InChIInChI=1S/C11H10O6S2/c1-7-4-9(18-17-16-12)5-8-6-10(19(13,14)15)2-3-11(7)8/h2-6,12H,1H3,(H,13,14,15)/p-2
InChIKeyXIBUDCQRRZVHLM-UHFFFAOYSA-L
MW300.31 g/mol
LogP1.28
Rot. Bonds4

About 5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate

5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate (PubChem CID 169293338) has the molecular formula C11H8O6S2-2 and a molecular weight of 300.31 g/mol. Its IUPAC name is 5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate.

Molecular Properties

Compound Name5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
PubChem CID169293338
Molecular FormulaC11H8O6S2-2
Molecular Weight300.31 g/mol
Exact Mass299.98
IUPAC Name5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
SMILESCc1cc(SOO[O-])cc2cc(S(=O)(=O)[O-])ccc12
InChIInChI=1S/C11H10O6S2/c1-7-4-9(18-17-16-12)5-8-6-10(19(13,14)15)2-3-11(7)8/h2-6,12H,1H3,(H,13,14,15)/p-2
InChIKeyXIBUDCQRRZVHLM-UHFFFAOYSA-L
XLogP1.28
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(methylcarbamothioylamino)-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 59940225
disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate
CID 23547346
disodium;4-(ethanethioylamino)-5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 20727822
6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-sulfonato-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
CID 58716133
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
tetrasodium;6-[[6-[[5,7-bis(oxidoperoxysulfanyl)naphthalen-2-yl]amino]pyridazin-3-yl]amino]naphthalene-1,3-disulfonate
CID 20615622
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
6-[[3-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonate
CID 58716207
hexasodium;6-[[4-[(5-oxidoperoxysulfanyl-7-sulfonatonaphthalen-2-yl)amino]-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
CID 21338038
disodium;6-amino-5-[[4-[4-[(2-amino-8-hydroxy-6-oxidoperoxysulfanylnaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 135995385
disodium;5-amino-4-hydroxy-7-oxidoperoxysulfanylnaphthalene-2-sulfonate
CID 23553841
disodium;9-butan-2-yl-6-oxidoperoxysulfanylcarbazole-3-sulfonate
CID 58783011

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
The IUPAC name of 5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate (CID 169293338) is 5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate.
What is the SMILES notation for 5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
The canonical SMILES for 5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate is Cc1cc(SOO[O-])cc2cc(S(=O)(=O)[O-])ccc12.
What is the InChIKey of 5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
The InChIKey is XIBUDCQRRZVHLM-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H10O6S2/c1-7-4-9(18-17-16-12)5-8-6-10(19(13,14)15)2-3-11(7)8/h2-6,12H,1H3,(H,13,14,15)/p-2.
What are the key properties of 5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate?
5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate has a molecular weight of 300.31 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-oxidoperoxysulfanylnaphthalene-2-sulfonate is sourced from PubChem (CID 169293338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).