4-(benzenesulfonylmethyl)-2-(2-phenylethyl)-1,3-dioxolane

C18H20O4S — CID 15373662

IUPAC4-(benzenesulfonylmethyl)-2-(2-phenylethyl)-1,3-dioxolane
SMILESO=S(=O)(CC1COC(CCc2ccccc2)O1)c1ccccc1
InChIInChI=1S/C18H20O4S/c19-23(20,17-9-5-2-6-10-17)14-16-13-21-18(22-16)12-11-15-7-3-1-4-8-15/h1-10,16,18H,11-14H2
InChIKeyUDQIGTHOCZNILN-UHFFFAOYSA-N
MW332.42 g/mol
LogP2.83
Rot. Bonds6

About 4-(benzenesulfonylmethyl)-2-(2-phenylethyl)-1,3-dioxolane

4-(benzenesulfonylmethyl)-2-(2-phenylethyl)-1,3-dioxolane (PubChem CID 15373662) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-2-(2-phenylethyl)-1,3-dioxolane.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-2-(2-phenylethyl)-1,3-dioxolane
PubChem CID15373662
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Name4-(benzenesulfonylmethyl)-2-(2-phenylethyl)-1,3-dioxolane
SMILESO=S(=O)(CC1COC(CCc2ccccc2)O1)c1ccccc1
InChIInChI=1S/C18H20O4S/c19-23(20,17-9-5-2-6-10-17)14-16-13-21-18(22-16)12-11-15-7-3-1-4-8-15/h1-10,16,18H,11-14H2
InChIKeyUDQIGTHOCZNILN-UHFFFAOYSA-N
XLogP2.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(Benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane
CID 10619015
2-[3-(2,5-Difluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfonylhex-5-enyl]-1,3-dioxolane
CID 11554714
(6R,9R)-6-benzyl-9-iodo-1,4-dioxa-8lambda6-thiaspiro[4.5]decane 8,8-dioxide
CID 14383673
1-[1-(2,2-Dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene
CID 134905799
2-[2-(4-Methylbenzene-1-sulfonyl)ethyl]-1,3-dioxolane
CID 12538998
8-(Benzenesulfonyl)-8-[2-(1,3-dioxolan-2-yl)ethyl]-1,4-dioxaspiro[4.5]dec-9-ene
CID 377226
8-(3-(Trifluoromethyl)phenylsulfonyl)-1,4-dioxaspiro[4.5]decane
CID 67054879
8-[4-(Trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane
CID 69194000
8-[[4-(2,4-Difluorophenyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
CID 146397633
8-[1-[4-(2,4-Difluorophenyl)phenyl]sulfonylethyl]-1,4-dioxaspiro[4.5]decane
CID 153404165
(NE)-N-[1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl-phenyl-lambda4-sulfanylidene]-4-methylbenzenesulfonamide
CID 11123156
[(4R,5R)-5-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11317315

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-2-(2-phenylethyl)-1,3-dioxolane?
The IUPAC name of 4-(benzenesulfonylmethyl)-2-(2-phenylethyl)-1,3-dioxolane (CID 15373662) is 4-(benzenesulfonylmethyl)-2-(2-phenylethyl)-1,3-dioxolane.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-2-(2-phenylethyl)-1,3-dioxolane?
The canonical SMILES for 4-(benzenesulfonylmethyl)-2-(2-phenylethyl)-1,3-dioxolane is O=S(=O)(CC1COC(CCc2ccccc2)O1)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-2-(2-phenylethyl)-1,3-dioxolane?
The InChIKey is UDQIGTHOCZNILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S/c19-23(20,17-9-5-2-6-10-17)14-16-13-21-18(22-16)12-11-15-7-3-1-4-8-15/h1-10,16,18H,11-14H2.
What are the key properties of 4-(benzenesulfonylmethyl)-2-(2-phenylethyl)-1,3-dioxolane?
4-(benzenesulfonylmethyl)-2-(2-phenylethyl)-1,3-dioxolane has a molecular weight of 332.42 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-2-(2-phenylethyl)-1,3-dioxolane is sourced from PubChem (CID 15373662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).