[(R)-benzenesulfonyl-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]methyl] acetate

C17H24O6S — CID 102241775

IUPAC[(R)-benzenesulfonyl-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]methyl] acetate
SMILESCC(=O)O[C@@H]([C@H]1OC(C)(C)O[C@@H]1C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24O6S/c1-11(2)14-15(23-17(4,5)22-14)16(21-12(3)18)24(19,20)13-9-7-6-8-10-13/h6-11,14-16H,1-5H3/t14-,15+,16-/m1/s1
InChIKeyAPQJDZUOAVJPNV-OWCLPIDISA-N
MW356.44 g/mol
LogP2.53
Rot. Bonds5

About [(R)-benzenesulfonyl-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]methyl] acetate

[(R)-benzenesulfonyl-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]methyl] acetate (PubChem CID 102241775) has the molecular formula C17H24O6S and a molecular weight of 356.44 g/mol. Its IUPAC name is [(R)-benzenesulfonyl-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]methyl] acetate.

Molecular Properties

Compound Name[(R)-benzenesulfonyl-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]methyl] acetate
PubChem CID102241775
Molecular FormulaC17H24O6S
Molecular Weight356.44 g/mol
Exact Mass356.13
IUPAC Name[(R)-benzenesulfonyl-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]methyl] acetate
SMILESCC(=O)O[C@@H]([C@H]1OC(C)(C)O[C@@H]1C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24O6S/c1-11(2)14-15(23-17(4,5)22-14)16(21-12(3)18)24(19,20)13-9-7-6-8-10-13/h6-11,14-16H,1-5H3/t14-,15+,16-/m1/s1
InChIKeyAPQJDZUOAVJPNV-OWCLPIDISA-N
XLogP2.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(R)-benzenesulfonyl-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]methyl] acetate with MolForge

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Related Compounds

[(4S,5R)-5-[(E)-2-(benzenesulfonyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2,2-trifluoroacetate
CID 11417993
2-(Benzenesulfonyl)heptan-3-yl acetate
CID 12776942
2-[(3S)-4-(benzenesulfonyl)-2,3-dimethylbutan-2-yl]oxyoxolane
CID 13964866
[(2R,3S)-3-(methoxymethoxy)-2,4-dimethylpentyl]sulfonylbenzene
CID 10425254
[(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
(E,7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-enoic acid
CID 11489320
methyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate
CID 11727248
(4R)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11832967
1,3-Dioxolane, 2-methyl-2-[2-(phenylsulfonyl)ethyl]-
CID 12222743
8-(Benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 13213582
[3-(Benzenesulfonyl)-2-methyldodecan-4-yl] acetate
CID 13265392

Frequently Asked Questions

What is the IUPAC name of [(R)-benzenesulfonyl-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]methyl] acetate?
The IUPAC name of [(R)-benzenesulfonyl-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]methyl] acetate (CID 102241775) is [(R)-benzenesulfonyl-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]methyl] acetate.
What is the SMILES notation for [(R)-benzenesulfonyl-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]methyl] acetate?
The canonical SMILES for [(R)-benzenesulfonyl-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]methyl] acetate is CC(=O)O[C@@H]([C@H]1OC(C)(C)O[C@@H]1C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(R)-benzenesulfonyl-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]methyl] acetate?
The InChIKey is APQJDZUOAVJPNV-OWCLPIDISA-N. The full InChI is InChI=1S/C17H24O6S/c1-11(2)14-15(23-17(4,5)22-14)16(21-12(3)18)24(19,20)13-9-7-6-8-10-13/h6-11,14-16H,1-5H3/t14-,15+,16-/m1/s1.
What are the key properties of [(R)-benzenesulfonyl-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]methyl] acetate?
[(R)-benzenesulfonyl-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]methyl] acetate has a molecular weight of 356.44 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-benzenesulfonyl-[(4S,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]methyl] acetate is sourced from PubChem (CID 102241775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).