2-[9-[2-(benzenesulfonylmethyl)-1,3-dioxolan-4-yl]nonoxy]oxane

C24H38O6S — CID 10917440

IUPAC2-[9-[2-(benzenesulfonylmethyl)-1,3-dioxolan-4-yl]nonoxy]oxane
SMILESO=S(=O)(CC1OCC(CCCCCCCCCOC2CCCCO2)O1)c1ccccc1
InChIInChI=1S/C24H38O6S/c25-31(26,22-14-8-6-9-15-22)20-24-29-19-21(30-24)13-7-4-2-1-3-5-11-17-27-23-16-10-12-18-28-23/h6,8-9,14-15,21,23-24H,1-5,7,10-13,16-20H2
InChIKeyCJRUMGZGGWDASV-UHFFFAOYSA-N
MW454.63 g/mol
LogP4.87
Rot. Bonds14

About 2-[9-[2-(benzenesulfonylmethyl)-1,3-dioxolan-4-yl]nonoxy]oxane

2-[9-[2-(benzenesulfonylmethyl)-1,3-dioxolan-4-yl]nonoxy]oxane (PubChem CID 10917440) has the molecular formula C24H38O6S and a molecular weight of 454.63 g/mol. Its IUPAC name is 2-[9-[2-(benzenesulfonylmethyl)-1,3-dioxolan-4-yl]nonoxy]oxane.

Molecular Properties

Compound Name2-[9-[2-(benzenesulfonylmethyl)-1,3-dioxolan-4-yl]nonoxy]oxane
PubChem CID10917440
Molecular FormulaC24H38O6S
Molecular Weight454.63 g/mol
Exact Mass454.24
IUPAC Name2-[9-[2-(benzenesulfonylmethyl)-1,3-dioxolan-4-yl]nonoxy]oxane
SMILESO=S(=O)(CC1OCC(CCCCCCCCCOC2CCCCO2)O1)c1ccccc1
InChIInChI=1S/C24H38O6S/c25-31(26,22-14-8-6-9-15-22)20-24-29-19-21(30-24)13-7-4-2-1-3-5-11-17-27-23-16-10-12-18-28-23/h6,8-9,14-15,21,23-24H,1-5,7,10-13,16-20H2
InChIKeyCJRUMGZGGWDASV-UHFFFAOYSA-N
XLogP4.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.63
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2-(1-Phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate
CID 18350153
[3-(Oxan-2-yloxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate
CID 57233980
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-5-butan-2-yloxy-1,4-dioxane
CID 151626620
2H-Pyran, 2-[1,1-dimethyl-3-(phenylsulfonyl)propoxy]tetrahydro-
CID 11045209
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
CID 10939278
(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
2-[10-Methoxy-10-(phenylsulfanyl)decyl]-2-methyl-1,3-dioxolane
CID 13215969
[4-(Benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate
CID 13265394
(2R,4R,5R)-2-methyl-4-[(S)-phenylsulfinyl]-1,10-dioxaspiro[4.5]decane
CID 14212295

Frequently Asked Questions

What is the IUPAC name of 2-[9-[2-(benzenesulfonylmethyl)-1,3-dioxolan-4-yl]nonoxy]oxane?
The IUPAC name of 2-[9-[2-(benzenesulfonylmethyl)-1,3-dioxolan-4-yl]nonoxy]oxane (CID 10917440) is 2-[9-[2-(benzenesulfonylmethyl)-1,3-dioxolan-4-yl]nonoxy]oxane.
What is the SMILES notation for 2-[9-[2-(benzenesulfonylmethyl)-1,3-dioxolan-4-yl]nonoxy]oxane?
The canonical SMILES for 2-[9-[2-(benzenesulfonylmethyl)-1,3-dioxolan-4-yl]nonoxy]oxane is O=S(=O)(CC1OCC(CCCCCCCCCOC2CCCCO2)O1)c1ccccc1.
What is the InChIKey of 2-[9-[2-(benzenesulfonylmethyl)-1,3-dioxolan-4-yl]nonoxy]oxane?
The InChIKey is CJRUMGZGGWDASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6S/c25-31(26,22-14-8-6-9-15-22)20-24-29-19-21(30-24)13-7-4-2-1-3-5-11-17-27-23-16-10-12-18-28-23/h6,8-9,14-15,21,23-24H,1-5,7,10-13,16-20H2.
What are the key properties of 2-[9-[2-(benzenesulfonylmethyl)-1,3-dioxolan-4-yl]nonoxy]oxane?
2-[9-[2-(benzenesulfonylmethyl)-1,3-dioxolan-4-yl]nonoxy]oxane has a molecular weight of 454.63 g/mol, XLogP of 4.87, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[2-(benzenesulfonylmethyl)-1,3-dioxolan-4-yl]nonoxy]oxane is sourced from PubChem (CID 10917440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).