3-(2,5-dimethoxyphenyl)sulfonylchromen-2-one

C17H14O6S — CID 2135784

IUPAC3-(2,5-dimethoxyphenyl)sulfonylchromen-2-one
SMILESCOc1ccc(OC)c(S(=O)(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C17H14O6S/c1-21-12-7-8-14(22-2)15(10-12)24(19,20)16-9-11-5-3-4-6-13(11)23-17(16)18/h3-10H,1-2H3
InChIKeyIQDZVGLQDPWYHB-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.64
Rot. Bonds4

About 3-(2,5-dimethoxyphenyl)sulfonylchromen-2-one

3-(2,5-dimethoxyphenyl)sulfonylchromen-2-one (PubChem CID 2135784) has the molecular formula C17H14O6S and a molecular weight of 346.36 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)sulfonylchromen-2-one.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)sulfonylchromen-2-one
PubChem CID2135784
Molecular FormulaC17H14O6S
Molecular Weight346.36 g/mol
Exact Mass346.05
IUPAC Name3-(2,5-dimethoxyphenyl)sulfonylchromen-2-one
SMILESCOc1ccc(OC)c(S(=O)(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C17H14O6S/c1-21-12-7-8-14(22-2)15(10-12)24(19,20)16-9-11-5-3-4-6-13(11)23-17(16)18/h3-10H,1-2H3
InChIKeyIQDZVGLQDPWYHB-UHFFFAOYSA-N
XLogP2.64
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.64
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

3-[(4-methylphenyl)sulfonyl]-2H-chromen-2-one
CID 356316
7-methoxy-3-(phenylsulfonyl)-2H-chromen-2-one
CID 2134711
3-[2-(Benzenesulfonyl)acetyl]chromen-2-one
CID 688785
3-[2-(4-Methylphenyl)sulfonylacetyl]chromen-2-one
CID 688786
4-(Acetyloxy)-3-(3,4-dimethylbenzenesulfonyl)phenyl acetate
CID 1342988
Acetic acid 10,10-dioxo-10H-10lambda*6*-phenoxathiin-2-yl ester
CID 10708607
1-Ethyl-2-methoxy-phenoxathiine 10,10-dioxide
CID 10755923
6,8-Difluoro-3-(4-fluorophenyl)sulfonylchromen-2-one
CID 16008701
8-Ethoxy-3-(2-fluorophenyl)sulfonylchromen-2-one
CID 7246255
3-(2-Fluorophenyl)sulfonyl-7-methoxychromen-2-one
CID 7246256
8-Ethoxy-3-(4-ethoxyphenyl)sulfonylchromen-2-one
CID 7245933
Benzenesulfonic acid 3,4-dimethyl-2-oxo-2H-chromen-6-yl ester
CID 20230363

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)sulfonylchromen-2-one?
The IUPAC name of 3-(2,5-dimethoxyphenyl)sulfonylchromen-2-one (CID 2135784) is 3-(2,5-dimethoxyphenyl)sulfonylchromen-2-one.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)sulfonylchromen-2-one?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)sulfonylchromen-2-one is COc1ccc(OC)c(S(=O)(=O)c2cc3ccccc3oc2=O)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)sulfonylchromen-2-one?
The InChIKey is IQDZVGLQDPWYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6S/c1-21-12-7-8-14(22-2)15(10-12)24(19,20)16-9-11-5-3-4-6-13(11)23-17(16)18/h3-10H,1-2H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)sulfonylchromen-2-one?
3-(2,5-dimethoxyphenyl)sulfonylchromen-2-one has a molecular weight of 346.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)sulfonylchromen-2-one is sourced from PubChem (CID 2135784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).