[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

C24H32O8S2 — CID 51063167

IUPAC[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2OC(C)(C(C)(C)C)O[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H32O8S2/c1-17-7-11-19(12-8-17)33(25,26)29-15-21-22(32-24(6,31-21)23(3,4)5)16-30-34(27,28)20-13-9-18(2)10-14-20/h7-14,21-22H,15-16H2,1-6H3/t21-,22-/m0/s1
InChIKeyLYULYUQPHTVMLV-VXKWHMMOSA-N
MW512.65 g/mol
LogP3.96
Rot. Bonds8

About [(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 51063167) has the molecular formula C24H32O8S2 and a molecular weight of 512.65 g/mol. Its IUPAC name is [(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID51063167
Molecular FormulaC24H32O8S2
Molecular Weight512.65 g/mol
Exact Mass512.15
IUPAC Name[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2OC(C)(C(C)(C)C)O[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H32O8S2/c1-17-7-11-19(12-8-17)33(25,26)29-15-21-22(32-24(6,31-21)23(3,4)5)16-30-34(27,28)20-13-9-18(2)10-14-20/h7-14,21-22H,15-16H2,1-6H3/t21-,22-/m0/s1
InChIKeyLYULYUQPHTVMLV-VXKWHMMOSA-N
XLogP3.96
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
[(3R,4S,5R)-1,4,5-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 4-methylbenzenesulfonate
CID 175678256
[(6S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 169438641
[(2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 59721089
[(3aS,4R,8S,8aS)-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepin-8-yl]methyl 4-methylbenzenesulfonate
CID 100876370
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
[(3aR,6R,6aR)-4-hydroxy-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 4-methylbenzenesulfonate
CID 54263497
[(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methyl 4-methylbenzenesulfonate
CID 12897389
[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122517
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 87637526

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (CID 51063167) is [(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2OC(C)(C(C)(C)C)O[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is LYULYUQPHTVMLV-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H32O8S2/c1-17-7-11-19(12-8-17)33(25,26)29-15-21-22(32-24(6,31-21)23(3,4)5)16-30-34(27,28)20-13-9-18(2)10-14-20/h7-14,21-22H,15-16H2,1-6H3/t21-,22-/m0/s1.
What are the key properties of [(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 512.65 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 51063167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).