3-(3,4-dichlorophenyl)sulfonyl-8-ethoxychromen-2-one

C17H12Cl2O5S — CID 20864483

IUPAC3-(3,4-dichlorophenyl)sulfonyl-8-ethoxychromen-2-one
SMILESCCOc1cccc2cc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c(=O)oc12
InChIInChI=1S/C17H12Cl2O5S/c1-2-23-14-5-3-4-10-8-15(17(20)24-16(10)14)25(21,22)11-6-7-12(18)13(19)9-11/h3-9H,2H2,1H3
InChIKeyXACGDMYFGQATSS-UHFFFAOYSA-N
MW399.25 g/mol
LogP4.33
Rot. Bonds4

About 3-(3,4-dichlorophenyl)sulfonyl-8-ethoxychromen-2-one

3-(3,4-dichlorophenyl)sulfonyl-8-ethoxychromen-2-one (PubChem CID 20864483) has the molecular formula C17H12Cl2O5S and a molecular weight of 399.25 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)sulfonyl-8-ethoxychromen-2-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)sulfonyl-8-ethoxychromen-2-one
PubChem CID20864483
Molecular FormulaC17H12Cl2O5S
Molecular Weight399.25 g/mol
Exact Mass397.98
IUPAC Name3-(3,4-dichlorophenyl)sulfonyl-8-ethoxychromen-2-one
SMILESCCOc1cccc2cc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c(=O)oc12
InChIInChI=1S/C17H12Cl2O5S/c1-2-23-14-5-3-4-10-8-15(17(20)24-16(10)14)25(21,22)11-6-7-12(18)13(19)9-11/h3-9H,2H2,1H3
InChIKeyXACGDMYFGQATSS-UHFFFAOYSA-N
XLogP4.33
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 54.33
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

8-ethoxy-2-oxochromene-3-sulfonamide
CID 164628509
3-(3-chloro-4-fluorophenyl)sulfonyl-8-methoxychromen-2-one
CID 2135787
8-methoxy-3-(3-methoxyphenyl)sulfonylchromen-2-one
CID 22425061
3-(8-methoxy-2-oxochromen-3-yl)sulfonylbenzonitrile
CID 26817887
3-acetyl-8-ethoxychromen-2-one
CID 3266617
ethyl 8-ethoxy-2-oxochromene-3-carboxylate
CID 4084032
3-azido-8-ethoxychromen-2-one
CID 86019033
3-(2-amino-1,3-thiazol-4-yl)-8-ethoxychromen-2-one
CID 5207452
N'-(3-chlorobenzoyl)-8-ethoxy-2-oxochromene-3-carbohydrazide
CID 16645463
3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one
CID 934492
8-ethoxy-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide
CID 25252554
8-ethoxy-2-oxo-N-phenylchromene-3-carboxamide
CID 4523886

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)sulfonyl-8-ethoxychromen-2-one?
The IUPAC name of 3-(3,4-dichlorophenyl)sulfonyl-8-ethoxychromen-2-one (CID 20864483) is 3-(3,4-dichlorophenyl)sulfonyl-8-ethoxychromen-2-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)sulfonyl-8-ethoxychromen-2-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)sulfonyl-8-ethoxychromen-2-one is CCOc1cccc2cc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c(=O)oc12.
What is the InChIKey of 3-(3,4-dichlorophenyl)sulfonyl-8-ethoxychromen-2-one?
The InChIKey is XACGDMYFGQATSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2O5S/c1-2-23-14-5-3-4-10-8-15(17(20)24-16(10)14)25(21,22)11-6-7-12(18)13(19)9-11/h3-9H,2H2,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)sulfonyl-8-ethoxychromen-2-one?
3-(3,4-dichlorophenyl)sulfonyl-8-ethoxychromen-2-one has a molecular weight of 399.25 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)sulfonyl-8-ethoxychromen-2-one is sourced from PubChem (CID 20864483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).