2-[(E)-5-(benzenesulfonyl)-4-methylpent-3-enyl]-2-methyl-1,3-dioxolane

C16H22O4S — CID 11324357

IUPAC2-[(E)-5-(benzenesulfonyl)-4-methylpent-3-enyl]-2-methyl-1,3-dioxolane
SMILESC/C(=C\CCC1(C)OCCO1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O4S/c1-14(7-6-10-16(2)19-11-12-20-16)13-21(17,18)15-8-4-3-5-9-15/h3-5,7-9H,6,10-13H2,1-2H3/b14-7+
InChIKeyXOFSXGYTAVMARR-VGOFMYFVSA-N
MW310.41 g/mol
LogP2.95
Rot. Bonds6

About 2-[(E)-5-(benzenesulfonyl)-4-methylpent-3-enyl]-2-methyl-1,3-dioxolane

2-[(E)-5-(benzenesulfonyl)-4-methylpent-3-enyl]-2-methyl-1,3-dioxolane (PubChem CID 11324357) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is 2-[(E)-5-(benzenesulfonyl)-4-methylpent-3-enyl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[(E)-5-(benzenesulfonyl)-4-methylpent-3-enyl]-2-methyl-1,3-dioxolane
PubChem CID11324357
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name2-[(E)-5-(benzenesulfonyl)-4-methylpent-3-enyl]-2-methyl-1,3-dioxolane
SMILESC/C(=C\CCC1(C)OCCO1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22O4S/c1-14(7-6-10-16(2)19-11-12-20-16)13-21(17,18)15-8-4-3-5-9-15/h3-5,7-9H,6,10-13H2,1-2H3/b14-7+
InChIKeyXOFSXGYTAVMARR-VGOFMYFVSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
[(3,3,3-Trimethoxypropyl)sulfonyl]benzene
CID 10901794
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-1,3-dioxolane
CID 14593286
4-[2-(Benzenesulfonyl)-2-diethoxyphosphoryl-2-fluoroethyl]-2,2-dimethyl-1,3-dioxolane
CID 101149173
6-(Benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71597311
8-(Benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane
CID 13479852
8-(2-Phenylsulfanylethenylidene)-1,4-dioxaspiro[4.5]decane
CID 86208240
Furan, tetrahydro-2-(phenylsulfonyl)-
CID 10998330
1,3-Dioxolane, 2-[2-(phenylsulfonyl)ethyl]-
CID 11096791
2-[2-(4-Methylbenzene-1-sulfonyl)ethyl]-1,3-dioxolane
CID 12538998
4-(Benzenesulfonyl)-7-methyl-1-(2-methyl-1,3-dioxolan-2-yl)oct-6-ene-3,5-diol
CID 395715

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-5-(benzenesulfonyl)-4-methylpent-3-enyl]-2-methyl-1,3-dioxolane?
The IUPAC name of 2-[(E)-5-(benzenesulfonyl)-4-methylpent-3-enyl]-2-methyl-1,3-dioxolane (CID 11324357) is 2-[(E)-5-(benzenesulfonyl)-4-methylpent-3-enyl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-[(E)-5-(benzenesulfonyl)-4-methylpent-3-enyl]-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-[(E)-5-(benzenesulfonyl)-4-methylpent-3-enyl]-2-methyl-1,3-dioxolane is C/C(=C\CCC1(C)OCCO1)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[(E)-5-(benzenesulfonyl)-4-methylpent-3-enyl]-2-methyl-1,3-dioxolane?
The InChIKey is XOFSXGYTAVMARR-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H22O4S/c1-14(7-6-10-16(2)19-11-12-20-16)13-21(17,18)15-8-4-3-5-9-15/h3-5,7-9H,6,10-13H2,1-2H3/b14-7+.
What are the key properties of 2-[(E)-5-(benzenesulfonyl)-4-methylpent-3-enyl]-2-methyl-1,3-dioxolane?
2-[(E)-5-(benzenesulfonyl)-4-methylpent-3-enyl]-2-methyl-1,3-dioxolane has a molecular weight of 310.41 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-5-(benzenesulfonyl)-4-methylpent-3-enyl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 11324357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).