(4R,5R)-2-(benzenesulfonylmethyl)-4,5-dimethyl-1,3-dioxolane

C12H16O4S — CID 10923148

IUPAC(4R,5R)-2-(benzenesulfonylmethyl)-4,5-dimethyl-1,3-dioxolane
SMILESC[C@H]1OC(CS(=O)(=O)c2ccccc2)O[C@@H]1C
InChIInChI=1S/C12H16O4S/c1-9-10(2)16-12(15-9)8-17(13,14)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t9-,10-/m1/s1
InChIKeyZYSNXTKSBHWTCC-NXEZZACHSA-N
MW256.32 g/mol
LogP1.61
Rot. Bonds3

About (4R,5R)-2-(benzenesulfonylmethyl)-4,5-dimethyl-1,3-dioxolane

(4R,5R)-2-(benzenesulfonylmethyl)-4,5-dimethyl-1,3-dioxolane (PubChem CID 10923148) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is (4R,5R)-2-(benzenesulfonylmethyl)-4,5-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-2-(benzenesulfonylmethyl)-4,5-dimethyl-1,3-dioxolane
PubChem CID10923148
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name(4R,5R)-2-(benzenesulfonylmethyl)-4,5-dimethyl-1,3-dioxolane
SMILESC[C@H]1OC(CS(=O)(=O)c2ccccc2)O[C@@H]1C
InChIInChI=1S/C12H16O4S/c1-9-10(2)16-12(15-9)8-17(13,14)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t9-,10-/m1/s1
InChIKeyZYSNXTKSBHWTCC-NXEZZACHSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
Benzene, ((2,2-dimethoxyethyl)sulfonyl)-
CID 554535
[(3,3-Diethoxypropyl)sulfanyl]benzene
CID 3746341
[(3,3,3-Trimethoxypropyl)sulfonyl]benzene
CID 10901794
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
[(2,2-Diethoxyethyl)sulfanyl]benzene
CID 12463580
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-1,3-dioxolane
CID 14593286
(2S,5R)-2-tert-butyl-5-[(4-fluorophenyl)sulfonylmethyl]-5-methyl-1,3-dioxolan-4-one
CID 162398125
[(E)-2-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]ethenyl]sulfonylbenzene
CID 11369195
8-(Benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane
CID 13479852
5-(benzenesulfonyl)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyran
CID 14913023
1,3-Dioxolane, 2-[2-(phenylsulfonyl)ethyl]-
CID 11096791

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-(benzenesulfonylmethyl)-4,5-dimethyl-1,3-dioxolane?
The IUPAC name of (4R,5R)-2-(benzenesulfonylmethyl)-4,5-dimethyl-1,3-dioxolane (CID 10923148) is (4R,5R)-2-(benzenesulfonylmethyl)-4,5-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-2-(benzenesulfonylmethyl)-4,5-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R,5R)-2-(benzenesulfonylmethyl)-4,5-dimethyl-1,3-dioxolane is C[C@H]1OC(CS(=O)(=O)c2ccccc2)O[C@@H]1C.
What is the InChIKey of (4R,5R)-2-(benzenesulfonylmethyl)-4,5-dimethyl-1,3-dioxolane?
The InChIKey is ZYSNXTKSBHWTCC-NXEZZACHSA-N. The full InChI is InChI=1S/C12H16O4S/c1-9-10(2)16-12(15-9)8-17(13,14)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of (4R,5R)-2-(benzenesulfonylmethyl)-4,5-dimethyl-1,3-dioxolane?
(4R,5R)-2-(benzenesulfonylmethyl)-4,5-dimethyl-1,3-dioxolane has a molecular weight of 256.32 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-(benzenesulfonylmethyl)-4,5-dimethyl-1,3-dioxolane is sourced from PubChem (CID 10923148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).