3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclohexan-1-one

C14H16O5S — CID 64725061

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclohexan-1-one
SMILESO=C1CCCC(S(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C14H16O5S/c15-10-2-1-3-11(8-10)20(16,17)12-4-5-13-14(9-12)19-7-6-18-13/h4-5,9,11H,1-3,6-8H2
InChIKeyIRRNRTUFDPBDNY-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.74
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclohexan-1-one

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclohexan-1-one (PubChem CID 64725061) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclohexan-1-one
PubChem CID64725061
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclohexan-1-one
SMILESO=C1CCCC(S(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C14H16O5S/c15-10-2-1-3-11(8-10)20(16,17)12-4-5-13-14(9-12)19-7-6-18-13/h4-5,9,11H,1-3,6-8H2
InChIKeyIRRNRTUFDPBDNY-UHFFFAOYSA-N
XLogP1.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one
CID 113318582
4-(1,3-benzodioxol-5-ylsulfonyl)piperidine
CID 82305550
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylcyclopentan-1-amine
CID 64906315
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethanone
CID 64643185
N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylmethyl)cyclopropanamine
CID 117036428
N-cyclohexyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2142659
(4aS,8aS)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926564
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one
CID 75412879
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4779685
N-[4-(cyclopropylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 112980041
(7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 7679680
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-2-amine
CID 43146942

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclohexan-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclohexan-1-one (CID 64725061) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclohexan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclohexan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclohexan-1-one is O=C1CCCC(S(=O)(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclohexan-1-one?
The InChIKey is IRRNRTUFDPBDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c15-10-2-1-3-11(8-10)20(16,17)12-4-5-13-14(9-12)19-7-6-18-13/h4-5,9,11H,1-3,6-8H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclohexan-1-one?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclohexan-1-one has a molecular weight of 296.34 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)cyclohexan-1-one is sourced from PubChem (CID 64725061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).