2-[2-(benzenesulfonyl)decyl]-2-methyl-1,3-dioxolane

C20H32O4S — CID 135050252

IUPAC2-[2-(benzenesulfonyl)decyl]-2-methyl-1,3-dioxolane
SMILESCCCCCCCCC(CC1(C)OCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H32O4S/c1-3-4-5-6-7-9-14-19(17-20(2)23-15-16-24-20)25(21,22)18-12-10-8-11-13-18/h8,10-13,19H,3-7,9,14-17H2,1-2H3
InChIKeyWIHZQJTWPGHCBA-UHFFFAOYSA-N
MW368.54 g/mol
LogP4.73
Rot. Bonds11

About 2-[2-(benzenesulfonyl)decyl]-2-methyl-1,3-dioxolane

2-[2-(benzenesulfonyl)decyl]-2-methyl-1,3-dioxolane (PubChem CID 135050252) has the molecular formula C20H32O4S and a molecular weight of 368.54 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)decyl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)decyl]-2-methyl-1,3-dioxolane
PubChem CID135050252
Molecular FormulaC20H32O4S
Molecular Weight368.54 g/mol
Exact Mass368.20
IUPAC Name2-[2-(benzenesulfonyl)decyl]-2-methyl-1,3-dioxolane
SMILESCCCCCCCCC(CC1(C)OCCO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H32O4S/c1-3-4-5-6-7-9-14-19(17-20(2)23-15-16-24-20)25(21,22)18-12-10-8-11-13-18/h8,10-13,19H,3-7,9,14-17H2,1-2H3
InChIKeyWIHZQJTWPGHCBA-UHFFFAOYSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Octoxyethylsulfonylbenzene
CID 44377556
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
(+-)-endo-7-Ethyl-5-methyl-3-(phenylsulfonyl)-6,8-dioxa-bicyclo[3.2.1]octan
CID 366363
6-(Benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71597311
8-(Benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane
CID 13479852
1,3-Dioxolane, 2-[2-(phenylsulfonyl)ethyl]-
CID 11096791
4-(Benzenesulfonyl)-7-methyl-1-(2-methyl-1,3-dioxolan-2-yl)oct-6-ene-3,5-diol
CID 395715
3,3,3-Triethoxypropylsulfonylbenzene
CID 2733117
(4S)-4-[(E)-3-(benzenesulfonyl)prop-1-enyl]-2,2-dimethyl-1,3-dioxolane
CID 10902077
(2S)-6-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran
CID 11327296
[(2R)-4-(benzenesulfonyl)-1-ethoxycarbonyloxybutan-2-yl] ethyl carbonate
CID 11337799
(3aS,4R,6aS)-4-(benzenesulfonylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11449388

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)decyl]-2-methyl-1,3-dioxolane?
The IUPAC name of 2-[2-(benzenesulfonyl)decyl]-2-methyl-1,3-dioxolane (CID 135050252) is 2-[2-(benzenesulfonyl)decyl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-[2-(benzenesulfonyl)decyl]-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-[2-(benzenesulfonyl)decyl]-2-methyl-1,3-dioxolane is CCCCCCCCC(CC1(C)OCCO1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)decyl]-2-methyl-1,3-dioxolane?
The InChIKey is WIHZQJTWPGHCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4S/c1-3-4-5-6-7-9-14-19(17-20(2)23-15-16-24-20)25(21,22)18-12-10-8-11-13-18/h8,10-13,19H,3-7,9,14-17H2,1-2H3.
What are the key properties of 2-[2-(benzenesulfonyl)decyl]-2-methyl-1,3-dioxolane?
2-[2-(benzenesulfonyl)decyl]-2-methyl-1,3-dioxolane has a molecular weight of 368.54 g/mol, XLogP of 4.73, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)decyl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 135050252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).