[(1S,3R,5S,7S)-3-(4-methylphenyl)sulfonyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl methanesulfonate

C15H20O7S2 — CID 10068114

IUPAC[(1S,3R,5S,7S)-3-(4-methylphenyl)sulfonyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl methanesulfonate
SMILESCc1ccc(S(=O)(=O)[C@H]2C[C@@H]3O[C@@H](COS(C)(=O)=O)[C@H](C2)O3)cc1
InChIInChI=1S/C15H20O7S2/c1-10-3-5-11(6-4-10)24(18,19)12-7-13-14(9-20-23(2,16)17)22-15(8-12)21-13/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15+/m1/s1
InChIKeyMLRXAYRLJJVADA-QPSCCSFWSA-N
MW376.45 g/mol
LogP1.02
Rot. Bonds5

About [(1S,3R,5S,7S)-3-(4-methylphenyl)sulfonyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl methanesulfonate

[(1S,3R,5S,7S)-3-(4-methylphenyl)sulfonyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl methanesulfonate (PubChem CID 10068114) has the molecular formula C15H20O7S2 and a molecular weight of 376.45 g/mol. Its IUPAC name is [(1S,3R,5S,7S)-3-(4-methylphenyl)sulfonyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1S,3R,5S,7S)-3-(4-methylphenyl)sulfonyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl methanesulfonate
PubChem CID10068114
Molecular FormulaC15H20O7S2
Molecular Weight376.45 g/mol
Exact Mass376.07
IUPAC Name[(1S,3R,5S,7S)-3-(4-methylphenyl)sulfonyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl methanesulfonate
SMILESCc1ccc(S(=O)(=O)[C@H]2C[C@@H]3O[C@@H](COS(C)(=O)=O)[C@H](C2)O3)cc1
InChIInChI=1S/C15H20O7S2/c1-10-3-5-11(6-4-10)24(18,19)12-7-13-14(9-20-23(2,16)17)22-15(8-12)21-13/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15+/m1/s1
InChIKeyMLRXAYRLJJVADA-QPSCCSFWSA-N
XLogP1.02
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S,7S)-3-(4-methylphenyl)sulfonyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl methanesulfonate?
The IUPAC name of [(1S,3R,5S,7S)-3-(4-methylphenyl)sulfonyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl methanesulfonate (CID 10068114) is [(1S,3R,5S,7S)-3-(4-methylphenyl)sulfonyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl methanesulfonate.
What is the SMILES notation for [(1S,3R,5S,7S)-3-(4-methylphenyl)sulfonyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl methanesulfonate?
The canonical SMILES for [(1S,3R,5S,7S)-3-(4-methylphenyl)sulfonyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl methanesulfonate is Cc1ccc(S(=O)(=O)[C@H]2C[C@@H]3O[C@@H](COS(C)(=O)=O)[C@H](C2)O3)cc1.
What is the InChIKey of [(1S,3R,5S,7S)-3-(4-methylphenyl)sulfonyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl methanesulfonate?
The InChIKey is MLRXAYRLJJVADA-QPSCCSFWSA-N. The full InChI is InChI=1S/C15H20O7S2/c1-10-3-5-11(6-4-10)24(18,19)12-7-13-14(9-20-23(2,16)17)22-15(8-12)21-13/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15+/m1/s1.
What are the key properties of [(1S,3R,5S,7S)-3-(4-methylphenyl)sulfonyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl methanesulfonate?
[(1S,3R,5S,7S)-3-(4-methylphenyl)sulfonyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl methanesulfonate has a molecular weight of 376.45 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S,7S)-3-(4-methylphenyl)sulfonyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl methanesulfonate is sourced from PubChem (CID 10068114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).