2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone

C16H14O4S — CID 43338476

IUPAC2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C16H14O4S/c1-21(18,19)14-5-2-11(3-6-14)16(17)13-4-7-15-12(10-13)8-9-20-15/h2-7,10H,8-9H2,1H3
InChIKeyRIZVBPZNMAQDLJ-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.26
Rot. Bonds3

About 2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone

2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone (PubChem CID 43338476) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone
PubChem CID43338476
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Name2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C16H14O4S/c1-21(18,19)14-5-2-11(3-6-14)16(17)13-4-7-15-12(10-13)8-9-20-15/h2-7,10H,8-9H2,1H3
InChIKeyRIZVBPZNMAQDLJ-UHFFFAOYSA-N
XLogP2.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-tert-butylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43160544
2,3-dihydro-1-benzofuran-5-yl-[4-(methylamino)phenyl]methanone
CID 116917463
1,3-benzodioxol-5-yl(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43338483
2,3-dihydro-1-benzofuran-5-yl-(5-methylfuran-3-yl)methanone
CID 114819434
N-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)phenyl]-N-methylformamide
CID 62199751
2,3-dihydro-1-benzofuran-5-yl-(4-fluoro-2,6-dimethylphenyl)methanone
CID 106877027
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-methylsulfonylphenyl)acetamide
CID 51311006
2,3-dihydro-1-benzofuran-5-yl-(5-methylthiophen-2-yl)methanone
CID 43462923
(3-chloro-4-fluorophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 82875088
1-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one
CID 43160515
(3-bromofuran-2-yl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 114973436

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone?
The IUPAC name of 2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone (CID 43338476) is 2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for 2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for 2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone is CS(=O)(=O)c1ccc(C(=O)c2ccc3c(c2)CCO3)cc1.
What is the InChIKey of 2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone?
The InChIKey is RIZVBPZNMAQDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S/c1-21(18,19)14-5-2-11(3-6-14)16(17)13-4-7-15-12(10-13)8-9-20-15/h2-7,10H,8-9H2,1H3.
What are the key properties of 2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone?
2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone has a molecular weight of 302.35 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 43338476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).