3-[2-(benzenesulfonyl)acetyl]-7-methoxychromen-2-one

C18H14O6S — CID 22588261

IUPAC3-[2-(benzenesulfonyl)acetyl]-7-methoxychromen-2-one
SMILESCOc1ccc2cc(C(=O)CS(=O)(=O)c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C18H14O6S/c1-23-13-8-7-12-9-15(18(20)24-17(12)10-13)16(19)11-25(21,22)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyZPYQSVCUMFCKDG-UHFFFAOYSA-N
MW358.37 g/mol
LogP2.46
Rot. Bonds5

About 3-[2-(benzenesulfonyl)acetyl]-7-methoxychromen-2-one

3-[2-(benzenesulfonyl)acetyl]-7-methoxychromen-2-one (PubChem CID 22588261) has the molecular formula C18H14O6S and a molecular weight of 358.37 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)acetyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)acetyl]-7-methoxychromen-2-one
PubChem CID22588261
Molecular FormulaC18H14O6S
Molecular Weight358.37 g/mol
Exact Mass358.05
IUPAC Name3-[2-(benzenesulfonyl)acetyl]-7-methoxychromen-2-one
SMILESCOc1ccc2cc(C(=O)CS(=O)(=O)c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C18H14O6S/c1-23-13-8-7-12-9-15(18(20)24-17(12)10-13)16(19)11-25(21,22)14-5-3-2-4-6-14/h2-10H,11H2,1H3
InChIKeyZPYQSVCUMFCKDG-UHFFFAOYSA-N
XLogP2.46
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Esuprone
CID 65827
3-[(4-methylphenyl)sulfonyl]-2H-chromen-2-one
CID 356316
Coumarin, 7-phenylsulfonyloxy-
CID 555203
3,4-Dimethyl-2-oxo-2H-1-benzopyran-7-yl benzenesulfonate
CID 13309301
3-(4-Fluorophenyl)sulfonyl-6-hexyl-7-hydroxychromen-2-one
CID 5639929
6-hexyl-7-hydroxy-3-[(4-methylphenyl)sulfonyl]-2H-chromen-2-one
CID 15944755
7-methoxy-3-(phenylsulfonyl)-2H-chromen-2-one
CID 2134711
7-hydroxy-3-(phenylsulfonyl)-2H-chromen-2-one
CID 5639796
7-hydroxy-4-(phenylthiomethyl)-2H-chromen-2-one
CID 5704433
(3,4-Dimethyl-2-oxochromen-7-yl) 4-methoxybenzenesulfonate
CID 13309305
7-Methoxy-3-(thiophen-3-yl)coumarin
CID 21982105
2-(2-Oxochromen-7-yl)oxyethyl 4-methylbenzenesulfonate
CID 57386890

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)acetyl]-7-methoxychromen-2-one?
The IUPAC name of 3-[2-(benzenesulfonyl)acetyl]-7-methoxychromen-2-one (CID 22588261) is 3-[2-(benzenesulfonyl)acetyl]-7-methoxychromen-2-one.
What is the SMILES notation for 3-[2-(benzenesulfonyl)acetyl]-7-methoxychromen-2-one?
The canonical SMILES for 3-[2-(benzenesulfonyl)acetyl]-7-methoxychromen-2-one is COc1ccc2cc(C(=O)CS(=O)(=O)c3ccccc3)c(=O)oc2c1.
What is the InChIKey of 3-[2-(benzenesulfonyl)acetyl]-7-methoxychromen-2-one?
The InChIKey is ZPYQSVCUMFCKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6S/c1-23-13-8-7-12-9-15(18(20)24-17(12)10-13)16(19)11-25(21,22)14-5-3-2-4-6-14/h2-10H,11H2,1H3.
What are the key properties of 3-[2-(benzenesulfonyl)acetyl]-7-methoxychromen-2-one?
3-[2-(benzenesulfonyl)acetyl]-7-methoxychromen-2-one has a molecular weight of 358.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)acetyl]-7-methoxychromen-2-one is sourced from PubChem (CID 22588261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).