[4-(1,1,4-trioxothiochromen-2-yl)phenyl] acetate

C17H12O5S — CID 11522726

IUPAC[4-(1,1,4-trioxothiochromen-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2=CC(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C17H12O5S/c1-11(18)22-13-8-6-12(7-9-13)17-10-15(19)14-4-2-3-5-16(14)23(17,20)21/h2-10H,1H3
InChIKeyCBYFKLZDXHRIAX-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.62
Rot. Bonds2

About [4-(1,1,4-trioxothiochromen-2-yl)phenyl] acetate

[4-(1,1,4-trioxothiochromen-2-yl)phenyl] acetate (PubChem CID 11522726) has the molecular formula C17H12O5S and a molecular weight of 328.35 g/mol. Its IUPAC name is [4-(1,1,4-trioxothiochromen-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1,1,4-trioxothiochromen-2-yl)phenyl] acetate
PubChem CID11522726
Molecular FormulaC17H12O5S
Molecular Weight328.35 g/mol
Exact Mass328.04
IUPAC Name[4-(1,1,4-trioxothiochromen-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C2=CC(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C17H12O5S/c1-11(18)22-13-8-6-12(7-9-13)17-10-15(19)14-4-2-3-5-16(14)23(17,20)21/h2-10H,1H3
InChIKeyCBYFKLZDXHRIAX-UHFFFAOYSA-N
XLogP2.62
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1,4-trioxothiochromen-2-yl)phenyl] acetate?
The IUPAC name of [4-(1,1,4-trioxothiochromen-2-yl)phenyl] acetate (CID 11522726) is [4-(1,1,4-trioxothiochromen-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(1,1,4-trioxothiochromen-2-yl)phenyl] acetate?
The canonical SMILES for [4-(1,1,4-trioxothiochromen-2-yl)phenyl] acetate is CC(=O)Oc1ccc(C2=CC(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of [4-(1,1,4-trioxothiochromen-2-yl)phenyl] acetate?
The InChIKey is CBYFKLZDXHRIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5S/c1-11(18)22-13-8-6-12(7-9-13)17-10-15(19)14-4-2-3-5-16(14)23(17,20)21/h2-10H,1H3.
What are the key properties of [4-(1,1,4-trioxothiochromen-2-yl)phenyl] acetate?
[4-(1,1,4-trioxothiochromen-2-yl)phenyl] acetate has a molecular weight of 328.35 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,4-trioxothiochromen-2-yl)phenyl] acetate is sourced from PubChem (CID 11522726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).