2-(benzenesulfonyl)-4,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)hept-6-en-3-one

C19H26O5S — CID 117069625

IUPAC2-(benzenesulfonyl)-4,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)hept-6-en-3-one
SMILESC=CCC(C)(C)C(=O)C(CC1(C)OCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O5S/c1-5-11-18(2,3)17(20)16(14-19(4)23-12-13-24-19)25(21,22)15-9-7-6-8-10-15/h5-10,16H,1,11-14H2,2-4H3
InChIKeyQWXDIOHCEZLHCD-UHFFFAOYSA-N
MW366.48 g/mol
LogP3.15
Rot. Bonds8

About 2-(benzenesulfonyl)-4,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)hept-6-en-3-one

2-(benzenesulfonyl)-4,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)hept-6-en-3-one (PubChem CID 117069625) has the molecular formula C19H26O5S and a molecular weight of 366.48 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)hept-6-en-3-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)hept-6-en-3-one
PubChem CID117069625
Molecular FormulaC19H26O5S
Molecular Weight366.48 g/mol
Exact Mass366.15
IUPAC Name2-(benzenesulfonyl)-4,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)hept-6-en-3-one
SMILESC=CCC(C)(C)C(=O)C(CC1(C)OCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O5S/c1-5-11-18(2,3)17(20)16(14-19(4)23-12-13-24-19)25(21,22)15-9-7-6-8-10-15/h5-10,16H,1,11-14H2,2-4H3
InChIKeyQWXDIOHCEZLHCD-UHFFFAOYSA-N
XLogP3.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(benzenesulfonyl)-4,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)hept-6-en-3-one with MolForge

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Related Compounds

9-(2-Phenylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 394586
9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-one
CID 11155262
[4-(Benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate
CID 13265393
(E,6R)-9-(benzenesulfonyl)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 71578776
7-[2-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 86052393
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637
(E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 135034396
2-(Benzenesulfonyl)-1-(1,3-dioxolan-2-yl)nonan-3-one
CID 135050251
8-[1-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane
CID 10924957
(4R,5R)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane
CID 10936738
2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane
CID 11046090

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)hept-6-en-3-one?
The IUPAC name of 2-(benzenesulfonyl)-4,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)hept-6-en-3-one (CID 117069625) is 2-(benzenesulfonyl)-4,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)hept-6-en-3-one.
What is the SMILES notation for 2-(benzenesulfonyl)-4,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)hept-6-en-3-one?
The canonical SMILES for 2-(benzenesulfonyl)-4,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)hept-6-en-3-one is C=CCC(C)(C)C(=O)C(CC1(C)OCCO1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-4,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)hept-6-en-3-one?
The InChIKey is QWXDIOHCEZLHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5S/c1-5-11-18(2,3)17(20)16(14-19(4)23-12-13-24-19)25(21,22)15-9-7-6-8-10-15/h5-10,16H,1,11-14H2,2-4H3.
What are the key properties of 2-(benzenesulfonyl)-4,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)hept-6-en-3-one?
2-(benzenesulfonyl)-4,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)hept-6-en-3-one has a molecular weight of 366.48 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4,4-dimethyl-1-(2-methyl-1,3-dioxolan-2-yl)hept-6-en-3-one is sourced from PubChem (CID 117069625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).