3-[2-(benzenesulfonyl)acetyl]-6-fluorochromen-2-one

C17H11FO5S — CID 22588248

IUPAC3-[2-(benzenesulfonyl)acetyl]-6-fluorochromen-2-one
SMILESO=C(CS(=O)(=O)c1ccccc1)c1cc2cc(F)ccc2oc1=O
InChIInChI=1S/C17H11FO5S/c18-12-6-7-16-11(8-12)9-14(17(20)23-16)15(19)10-24(21,22)13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyWTZZPBVEBSEWHX-UHFFFAOYSA-N
MW346.33 g/mol
LogP2.59
Rot. Bonds4

About 3-[2-(benzenesulfonyl)acetyl]-6-fluorochromen-2-one

3-[2-(benzenesulfonyl)acetyl]-6-fluorochromen-2-one (PubChem CID 22588248) has the molecular formula C17H11FO5S and a molecular weight of 346.33 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)acetyl]-6-fluorochromen-2-one.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)acetyl]-6-fluorochromen-2-one
PubChem CID22588248
Molecular FormulaC17H11FO5S
Molecular Weight346.33 g/mol
Exact Mass346.03
IUPAC Name3-[2-(benzenesulfonyl)acetyl]-6-fluorochromen-2-one
SMILESO=C(CS(=O)(=O)c1ccccc1)c1cc2cc(F)ccc2oc1=O
InChIInChI=1S/C17H11FO5S/c18-12-6-7-16-11(8-12)9-14(17(20)23-16)15(19)10-24(21,22)13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyWTZZPBVEBSEWHX-UHFFFAOYSA-N
XLogP2.59
TPSA81.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 356316
CID 356316
CID 10110822
CID 10110822
CID 688785
CID 688785
CID 688786
CID 688786
CID 7246143
CID 7246143
CID 16008701
CID 16008701
CID 22588244
CID 22588244
CID 22588261
CID 22588261
CID 22588266
CID 22588266
CID 22588267
CID 22588267
CID 22588268
CID 22588268
CID 7246255
CID 7246255

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)acetyl]-6-fluorochromen-2-one?
The IUPAC name of 3-[2-(benzenesulfonyl)acetyl]-6-fluorochromen-2-one (CID 22588248) is 3-[2-(benzenesulfonyl)acetyl]-6-fluorochromen-2-one.
What is the SMILES notation for 3-[2-(benzenesulfonyl)acetyl]-6-fluorochromen-2-one?
The canonical SMILES for 3-[2-(benzenesulfonyl)acetyl]-6-fluorochromen-2-one is O=C(CS(=O)(=O)c1ccccc1)c1cc2cc(F)ccc2oc1=O.
What is the InChIKey of 3-[2-(benzenesulfonyl)acetyl]-6-fluorochromen-2-one?
The InChIKey is WTZZPBVEBSEWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FO5S/c18-12-6-7-16-11(8-12)9-14(17(20)23-16)15(19)10-24(21,22)13-4-2-1-3-5-13/h1-9H,10H2.
What are the key properties of 3-[2-(benzenesulfonyl)acetyl]-6-fluorochromen-2-one?
3-[2-(benzenesulfonyl)acetyl]-6-fluorochromen-2-one has a molecular weight of 346.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)acetyl]-6-fluorochromen-2-one is sourced from PubChem (CID 22588248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).