disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate

C13H12Na2O6S2 — CID 23547346

IUPACdisodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate
SMILESCC(C)c1cc(S(=O)(=O)[O-])cc2cc(SOO[O-])ccc12.[Na+].[Na+]
InChIInChI=1S/C13H14O6S2.2Na/c1-8(2)13-7-11(21(15,16)17)6-9-5-10(20-19-18-14)3-4-12(9)13;;/h3-8,14H,1-2H3,(H,15,16,17);;/q;2*+1/p-2
InChIKeyKQAJBRJGRIOXOU-UHFFFAOYSA-L
MW374.35 g/mol
LogP-3.89
Rot. Bonds5

About disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate

disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate (PubChem CID 23547346) has the molecular formula C13H12Na2O6S2 and a molecular weight of 374.35 g/mol. Its IUPAC name is disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate
PubChem CID23547346
Molecular FormulaC13H12Na2O6S2
Molecular Weight374.35 g/mol
Exact Mass373.99
IUPAC Namedisodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate
SMILESCC(C)c1cc(S(=O)(=O)[O-])cc2cc(SOO[O-])ccc12.[Na+].[Na+]
InChIInChI=1S/C13H14O6S2.2Na/c1-8(2)13-7-11(21(15,16)17)6-9-5-10(20-19-18-14)3-4-12(9)13;;/h3-8,14H,1-2H3,(H,15,16,17);;/q;2*+1/p-2
InChIKeyKQAJBRJGRIOXOU-UHFFFAOYSA-L
XLogP-3.89
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 5-3.89
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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Frequently Asked Questions

What is the IUPAC name of disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate?
The IUPAC name of disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate (CID 23547346) is disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate.
What is the SMILES notation for disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate?
The canonical SMILES for disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate is CC(C)c1cc(S(=O)(=O)[O-])cc2cc(SOO[O-])ccc12.[Na+].[Na+].
What is the InChIKey of disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate?
The InChIKey is KQAJBRJGRIOXOU-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H14O6S2.2Na/c1-8(2)13-7-11(21(15,16)17)6-9-5-10(20-19-18-14)3-4-12(9)13;;/h3-8,14H,1-2H3,(H,15,16,17);;/q;2*+1/p-2.
What are the key properties of disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate?
disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate has a molecular weight of 374.35 g/mol, XLogP of -3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;7-oxidoperoxysulfanyl-4-propan-2-ylnaphthalene-2-sulfonate is sourced from PubChem (CID 23547346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).