6-(benzenesulfonyl)-2,2,4,7a-tetramethyl-4,5-dihydro-3aH-1,3-benzodioxole

C17H22O4S — CID 85341584

IUPAC6-(benzenesulfonyl)-2,2,4,7a-tetramethyl-4,5-dihydro-3aH-1,3-benzodioxole
SMILESCC1CC(S(=O)(=O)c2ccccc2)=CC2(C)OC(C)(C)OC12
InChIInChI=1S/C17H22O4S/c1-12-10-14(22(18,19)13-8-6-5-7-9-13)11-17(4)15(12)20-16(2,3)21-17/h5-9,11-12,15H,10H2,1-4H3
InChIKeyUGZIXIRIXOABMJ-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.29
Rot. Bonds2

About 6-(benzenesulfonyl)-2,2,4,7a-tetramethyl-4,5-dihydro-3aH-1,3-benzodioxole

6-(benzenesulfonyl)-2,2,4,7a-tetramethyl-4,5-dihydro-3aH-1,3-benzodioxole (PubChem CID 85341584) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-2,2,4,7a-tetramethyl-4,5-dihydro-3aH-1,3-benzodioxole.

Molecular Properties

Compound Name6-(benzenesulfonyl)-2,2,4,7a-tetramethyl-4,5-dihydro-3aH-1,3-benzodioxole
PubChem CID85341584
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name6-(benzenesulfonyl)-2,2,4,7a-tetramethyl-4,5-dihydro-3aH-1,3-benzodioxole
SMILESCC1CC(S(=O)(=O)c2ccccc2)=CC2(C)OC(C)(C)OC12
InChIInChI=1S/C17H22O4S/c1-12-10-14(22(18,19)13-8-6-5-7-9-13)11-17(4)15(12)20-16(2,3)21-17/h5-9,11-12,15H,10H2,1-4H3
InChIKeyUGZIXIRIXOABMJ-UHFFFAOYSA-N
XLogP3.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(Benzenesulfonyl)-8-[2-(1,3-dioxolan-2-yl)ethyl]-1,4-dioxaspiro[4.5]dec-9-ene
CID 377226
(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol
CID 118012906
(2R)-1-(benzenesulfonyl)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol
CID 121430292
1-(benzenesulfonyl)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 126723763
3-(benzenesulfonyl)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol
CID 129152283
1-(benzenesulfonyl)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol
CID 134252732
(4S)-4-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-1,3-dioxolane
CID 10902077
(3aS,7aS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyl-4,7a-dihydro-3aH-thiopyrano[3,4-d][1,3]dioxole
CID 10969450
(1S,4R,5S)-2-(benzenesulfonyl)-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 10988709
(4R)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11832967
8-(Benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 13213582
(5R)-5-[2-(benzenesulfonyl)ethyl]-2,2,4,4-tetramethyl-1,3-dioxolane
CID 15161471

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-2,2,4,7a-tetramethyl-4,5-dihydro-3aH-1,3-benzodioxole?
The IUPAC name of 6-(benzenesulfonyl)-2,2,4,7a-tetramethyl-4,5-dihydro-3aH-1,3-benzodioxole (CID 85341584) is 6-(benzenesulfonyl)-2,2,4,7a-tetramethyl-4,5-dihydro-3aH-1,3-benzodioxole.
What is the SMILES notation for 6-(benzenesulfonyl)-2,2,4,7a-tetramethyl-4,5-dihydro-3aH-1,3-benzodioxole?
The canonical SMILES for 6-(benzenesulfonyl)-2,2,4,7a-tetramethyl-4,5-dihydro-3aH-1,3-benzodioxole is CC1CC(S(=O)(=O)c2ccccc2)=CC2(C)OC(C)(C)OC12.
What is the InChIKey of 6-(benzenesulfonyl)-2,2,4,7a-tetramethyl-4,5-dihydro-3aH-1,3-benzodioxole?
The InChIKey is UGZIXIRIXOABMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4S/c1-12-10-14(22(18,19)13-8-6-5-7-9-13)11-17(4)15(12)20-16(2,3)21-17/h5-9,11-12,15H,10H2,1-4H3.
What are the key properties of 6-(benzenesulfonyl)-2,2,4,7a-tetramethyl-4,5-dihydro-3aH-1,3-benzodioxole?
6-(benzenesulfonyl)-2,2,4,7a-tetramethyl-4,5-dihydro-3aH-1,3-benzodioxole has a molecular weight of 322.43 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-2,2,4,7a-tetramethyl-4,5-dihydro-3aH-1,3-benzodioxole is sourced from PubChem (CID 85341584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).