[4-(trioxidanylsulfanyl)naphthalen-1-yl] acetate

C12H10O5S — CID 22082255

IUPAC[4-(trioxidanylsulfanyl)naphthalen-1-yl] acetate
SMILESCC(=O)Oc1ccc(SOOO)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
InChIKeyLRMPHDRCQQAYRP-UHFFFAOYSA-N
MW266.27 g/mol
LogP3.19
Rot. Bonds4

About [4-(trioxidanylsulfanyl)naphthalen-1-yl] acetate

[4-(trioxidanylsulfanyl)naphthalen-1-yl] acetate (PubChem CID 22082255) has the molecular formula C12H10O5S and a molecular weight of 266.27 g/mol. Its IUPAC name is [4-(trioxidanylsulfanyl)naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-(trioxidanylsulfanyl)naphthalen-1-yl] acetate
PubChem CID22082255
Molecular FormulaC12H10O5S
Molecular Weight266.27 g/mol
Exact Mass266.02
IUPAC Name[4-(trioxidanylsulfanyl)naphthalen-1-yl] acetate
SMILESCC(=O)Oc1ccc(SOOO)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
InChIKeyLRMPHDRCQQAYRP-UHFFFAOYSA-N
XLogP3.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 53.19
H-Bond Donors ≤ 51
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-(trioxidanylsulfanyl)naphthalen-1-yl] acetate?
The IUPAC name of [4-(trioxidanylsulfanyl)naphthalen-1-yl] acetate (CID 22082255) is [4-(trioxidanylsulfanyl)naphthalen-1-yl] acetate.
What is the SMILES notation for [4-(trioxidanylsulfanyl)naphthalen-1-yl] acetate?
The canonical SMILES for [4-(trioxidanylsulfanyl)naphthalen-1-yl] acetate is CC(=O)Oc1ccc(SOOO)c2ccccc12.
What is the InChIKey of [4-(trioxidanylsulfanyl)naphthalen-1-yl] acetate?
The InChIKey is LRMPHDRCQQAYRP-UHFFFAOYSA-N. 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.
What are the key properties of [4-(trioxidanylsulfanyl)naphthalen-1-yl] acetate?
[4-(trioxidanylsulfanyl)naphthalen-1-yl] acetate has a molecular weight of 266.27 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trioxidanylsulfanyl)naphthalen-1-yl] acetate is sourced from PubChem (CID 22082255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).