(4-oxidoperoxysulfanylnaphthalen-1-yl) acetate

C12H9O5S- — CID 22082254

IUPAC(4-oxidoperoxysulfanylnaphthalen-1-yl) acetate
SMILESCC(=O)Oc1ccc(SOO[O-])c2ccccc12
InChIInChI=1S/C12H10O5S/c1-8(13)15-11-6-7-12(18-17-16-14)10-5-3-2-4-9(10)11/h2-7,14H,1H3/p-1
InChIKeyLRMPHDRCQQAYRP-UHFFFAOYSA-M
MW265.27 g/mol
LogP2.00
Rot. Bonds4

About (4-oxidoperoxysulfanylnaphthalen-1-yl) acetate

(4-oxidoperoxysulfanylnaphthalen-1-yl) acetate (PubChem CID 22082254) has the molecular formula C12H9O5S- and a molecular weight of 265.27 g/mol. Its IUPAC name is (4-oxidoperoxysulfanylnaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(4-oxidoperoxysulfanylnaphthalen-1-yl) acetate
PubChem CID22082254
Molecular FormulaC12H9O5S-
Molecular Weight265.27 g/mol
Exact Mass265.02
IUPAC Name(4-oxidoperoxysulfanylnaphthalen-1-yl) acetate
SMILESCC(=O)Oc1ccc(SOO[O-])c2ccccc12
InChIInChI=1S/C12H10O5S/c1-8(13)15-11-6-7-12(18-17-16-14)10-5-3-2-4-9(10)11/h2-7,14H,1H3/p-1
InChIKeyLRMPHDRCQQAYRP-UHFFFAOYSA-M
XLogP2.00
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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 (4-oxidoperoxysulfanylnaphthalen-1-yl) acetate?
The IUPAC name of (4-oxidoperoxysulfanylnaphthalen-1-yl) acetate (CID 22082254) is (4-oxidoperoxysulfanylnaphthalen-1-yl) acetate.
What is the SMILES notation for (4-oxidoperoxysulfanylnaphthalen-1-yl) acetate?
The canonical SMILES for (4-oxidoperoxysulfanylnaphthalen-1-yl) acetate is CC(=O)Oc1ccc(SOO[O-])c2ccccc12.
What is the InChIKey of (4-oxidoperoxysulfanylnaphthalen-1-yl) acetate?
The InChIKey is LRMPHDRCQQAYRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10O5S/c1-8(13)15-11-6-7-12(18-17-16-14)10-5-3-2-4-9(10)11/h2-7,14H,1H3/p-1.
What are the key properties of (4-oxidoperoxysulfanylnaphthalen-1-yl) acetate?
(4-oxidoperoxysulfanylnaphthalen-1-yl) acetate has a molecular weight of 265.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxidoperoxysulfanylnaphthalen-1-yl) acetate is sourced from PubChem (CID 22082254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).