[(3R)-5-hydroxy-3-methyl-2H-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate

C17H18O6S — CID 87756569

IUPAC[(3R)-5-hydroxy-3-methyl-2H-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@]2(C)COc3cccc(O)c3O2)cc1
InChIInChI=1S/C17H18O6S/c1-12-6-8-13(9-7-12)24(19,20)22-11-17(2)10-21-15-5-3-4-14(18)16(15)23-17/h3-9,18H,10-11H2,1-2H3/t17-/m1/s1
InChIKeyMEONPKWNFHOGCP-QGZVFWFLSA-N
MW350.39 g/mol
LogP2.64
Rot. Bonds4

About [(3R)-5-hydroxy-3-methyl-2H-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate

[(3R)-5-hydroxy-3-methyl-2H-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 87756569) has the molecular formula C17H18O6S and a molecular weight of 350.39 g/mol. Its IUPAC name is [(3R)-5-hydroxy-3-methyl-2H-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-5-hydroxy-3-methyl-2H-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID87756569
Molecular FormulaC17H18O6S
Molecular Weight350.39 g/mol
Exact Mass350.08
IUPAC Name[(3R)-5-hydroxy-3-methyl-2H-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@]2(C)COc3cccc(O)c3O2)cc1
InChIInChI=1S/C17H18O6S/c1-12-6-8-13(9-7-12)24(19,20)22-11-17(2)10-21-15-5-3-4-14(18)16(15)23-17/h3-9,18H,10-11H2,1-2H3/t17-/m1/s1
InChIKeyMEONPKWNFHOGCP-QGZVFWFLSA-N
XLogP2.64
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl 4-methylbenzenesulfonate
CID 14822828
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213
dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 159152785
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
[(3R)-5,6-diamino-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 11302542
[2-(2-methylphenyl)-4-[(4-methylphenyl)sulfonyloxymethyl]-5H-1,3-oxazol-4-yl]methyl 4-methylbenzenesulfonate
CID 88920546
[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate
CID 118161597
(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate
CID 118619462
2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl 4-methylbenzenesulfonate
CID 13343712
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-hydroxy-3-methyl-2H-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-5-hydroxy-3-methyl-2H-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate (CID 87756569) is [(3R)-5-hydroxy-3-methyl-2H-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-5-hydroxy-3-methyl-2H-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-5-hydroxy-3-methyl-2H-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@]2(C)COc3cccc(O)c3O2)cc1.
What is the InChIKey of [(3R)-5-hydroxy-3-methyl-2H-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is MEONPKWNFHOGCP-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18O6S/c1-12-6-8-13(9-7-12)24(19,20)22-11-17(2)10-21-15-5-3-4-14(18)16(15)23-17/h3-9,18H,10-11H2,1-2H3/t17-/m1/s1.
What are the key properties of [(3R)-5-hydroxy-3-methyl-2H-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
[(3R)-5-hydroxy-3-methyl-2H-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 350.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-hydroxy-3-methyl-2H-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87756569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).