1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone

C17H16O5S — CID 2738487

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H16O5S/c1-12-2-5-14(6-3-12)23(19,20)11-15(18)13-4-7-16-17(10-13)22-9-8-21-16/h2-7,10H,8-9,11H2,1H3
InChIKeyBKPQMVPBWSGSLE-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.42
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone (PubChem CID 2738487) has the molecular formula C17H16O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone
PubChem CID2738487
Molecular FormulaC17H16O5S
Molecular Weight332.38 g/mol
Exact Mass332.07
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H16O5S/c1-12-2-5-14(6-3-12)23(19,20)11-15(18)13-4-7-16-17(10-13)22-9-8-21-16/h2-7,10H,8-9,11H2,1H3
InChIKeyBKPQMVPBWSGSLE-UHFFFAOYSA-N
XLogP2.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzenesulfonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 975410
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 5166921
N-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 167929542
1-(6-methoxynaphthalen-2-yl)-2-(4-methylphenyl)sulfonylethanone
CID 135020171
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone
CID 62538671
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-methylbenzenesulfonamide
CID 5094296
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide
CID 82116531
2-[(4-methylphenyl)sulfonylamino]ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 8002918
N-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 169373081
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethanone
CID 64643185

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone (CID 2738487) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone is Cc1ccc(S(=O)(=O)CC(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone?
The InChIKey is BKPQMVPBWSGSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5S/c1-12-2-5-14(6-3-12)23(19,20)11-15(18)13-4-7-16-17(10-13)22-9-8-21-16/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone has a molecular weight of 332.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone is sourced from PubChem (CID 2738487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).