[(4R,5R)-5-[3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

C21H24O8S2 — CID 134969909

IUPAC[(4R,5R)-5-[3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(C)(C)O[C@H]2C2OC2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H24O8S2/c1-14-9-11-16(12-10-14)31(24,25)26-13-17-18(29-21(2,3)28-17)19-20(27-19)30(22,23)15-7-5-4-6-8-15/h4-12,17-20H,13H2,1-3H3/t17-,18-,19?,20?/m1/s1
InChIKeyDLANIEQZYHYJEL-UVHRUJRTSA-N
MW468.55 g/mol
LogP2.42
Rot. Bonds7

About [(4R,5R)-5-[3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

[(4R,5R)-5-[3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 134969909) has the molecular formula C21H24O8S2 and a molecular weight of 468.55 g/mol. Its IUPAC name is [(4R,5R)-5-[3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4R,5R)-5-[3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID134969909
Molecular FormulaC21H24O8S2
Molecular Weight468.55 g/mol
Exact Mass468.09
IUPAC Name[(4R,5R)-5-[3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC(C)(C)O[C@H]2C2OC2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H24O8S2/c1-14-9-11-16(12-10-14)31(24,25)26-13-17-18(29-21(2,3)28-17)19-20(27-19)30(22,23)15-7-5-4-6-8-15/h4-12,17-20H,13H2,1-3H3/t17-,18-,19?,20?/m1/s1
InChIKeyDLANIEQZYHYJEL-UVHRUJRTSA-N
XLogP2.42
TPSA108.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)-
CID 97439
(4R-trans)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethyl bis(toluene-p-sulphonate)
CID 97446
(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 275953
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
1,2-O-isopropylidene-3,5-di-O-p-tosyl-alpha-D-xylofuranose
CID 14095543
1-Desoxy-3,4-ditosyl-2,5-methylene-l-rhamnitol
CID 345990
2-(Benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927
2-[2-[2-(4-Methylphenyl)sulfonylethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 3123163
[(2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10496519
[(2S,3S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 10768901
(NE)-N-[1-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethyl-phenyl-lambda4-sulfanylidene]-4-methylbenzenesulfonamide
CID 11123156
[(2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 11142025

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4R,5R)-5-[3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (CID 134969909) is [(4R,5R)-5-[3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4R,5R)-5-[3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4R,5R)-5-[3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2OC(C)(C)O[C@H]2C2OC2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [(4R,5R)-5-[3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is DLANIEQZYHYJEL-UVHRUJRTSA-N. The full InChI is InChI=1S/C21H24O8S2/c1-14-9-11-16(12-10-14)31(24,25)26-13-17-18(29-21(2,3)28-17)19-20(27-19)30(22,23)15-7-5-4-6-8-15/h4-12,17-20H,13H2,1-3H3/t17-,18-,19?,20?/m1/s1.
What are the key properties of [(4R,5R)-5-[3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
[(4R,5R)-5-[3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 468.55 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-[3-(benzenesulfonyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134969909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).