(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(methylsulfonylmethyl)benzoate

C21H18O6S — CID 16562997

IUPAC(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)c1
InChIInChI=1S/C21H18O6S/c1-28(24,25)12-13-4-2-5-14(10-13)20(22)26-15-8-9-17-16-6-3-7-18(16)21(23)27-19(17)11-15/h2,4-5,8-11H,3,6-7,12H2,1H3
InChIKeyCBEYXJPVBLWLML-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.05
Rot. Bonds4

About (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(methylsulfonylmethyl)benzoate

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(methylsulfonylmethyl)benzoate (PubChem CID 16562997) has the molecular formula C21H18O6S and a molecular weight of 398.44 g/mol. Its IUPAC name is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(methylsulfonylmethyl)benzoate
PubChem CID16562997
Molecular FormulaC21H18O6S
Molecular Weight398.44 g/mol
Exact Mass398.08
IUPAC Name(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)c1
InChIInChI=1S/C21H18O6S/c1-28(24,25)12-13-4-2-5-14(10-13)20(22)26-15-8-9-17-16-6-3-7-18(16)21(23)27-19(17)11-15/h2,4-5,8-11H,3,6-7,12H2,1H3
InChIKeyCBEYXJPVBLWLML-UHFFFAOYSA-N
XLogP3.05
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(methylsulfonylmethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 2426918
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-oxochromene-3-carboxylate
CID 19170323
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) cyclopentanecarboxylate
CID 18266819
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate
CID 19177693
(2,6-dimethoxyphenyl) 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7698711
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate
CID 815535
3-[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]ethoxy]benzoic acid
CID 20985941
naphthalen-2-yl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7926793
O-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate
CID 15714359
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 4874980
(2S)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-2-phenylacetic acid
CID 705666

Frequently Asked Questions

What is the IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(methylsulfonylmethyl)benzoate (CID 16562997) is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1cccc(C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)c1.
What is the InChIKey of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(methylsulfonylmethyl)benzoate?
The InChIKey is CBEYXJPVBLWLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6S/c1-28(24,25)12-13-4-2-5-14(10-13)20(22)26-15-8-9-17-16-6-3-7-18(16)21(23)27-19(17)11-15/h2,4-5,8-11H,3,6-7,12H2,1H3.
What are the key properties of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(methylsulfonylmethyl)benzoate?
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(methylsulfonylmethyl)benzoate has a molecular weight of 398.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 16562997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).