[(1R,2R,4S,5S,6S,8S)-5-(chloromethylsulfinyloxy)-2,6-dimethyl-8-propan-2-yl-2-bicyclo[2.2.2]octanyl]methyl methanesulfonate

C16H29ClO5S2 — CID 102370647

IUPAC[(1R,2R,4S,5S,6S,8S)-5-(chloromethylsulfinyloxy)-2,6-dimethyl-8-propan-2-yl-2-bicyclo[2.2.2]octanyl]methyl methanesulfonate
SMILESCC(C)[C@@H]1C[C@@H]2[C@H](C)[C@H](OS(=O)CCl)[C@H]1C[C@@]2(C)COS(C)(=O)=O
InChIInChI=1S/C16H29ClO5S2/c1-10(2)12-6-14-11(3)15(22-23(18)9-17)13(12)7-16(14,4)8-21-24(5,19)20/h10-15H,6-9H2,1-5H3/t11-,12-,13-,14+,15-,16-,23?/m0/s1
InChIKeyQGAKBWVMXNRYAY-BRBRFBNJSA-N
MW400.99 g/mol
LogP3.16
Rot. Bonds7

About [(1R,2R,4S,5S,6S,8S)-5-(chloromethylsulfinyloxy)-2,6-dimethyl-8-propan-2-yl-2-bicyclo[2.2.2]octanyl]methyl methanesulfonate

[(1R,2R,4S,5S,6S,8S)-5-(chloromethylsulfinyloxy)-2,6-dimethyl-8-propan-2-yl-2-bicyclo[2.2.2]octanyl]methyl methanesulfonate (PubChem CID 102370647) has the molecular formula C16H29ClO5S2 and a molecular weight of 400.99 g/mol. Its IUPAC name is [(1R,2R,4S,5S,6S,8S)-5-(chloromethylsulfinyloxy)-2,6-dimethyl-8-propan-2-yl-2-bicyclo[2.2.2]octanyl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1R,2R,4S,5S,6S,8S)-5-(chloromethylsulfinyloxy)-2,6-dimethyl-8-propan-2-yl-2-bicyclo[2.2.2]octanyl]methyl methanesulfonate
PubChem CID102370647
Molecular FormulaC16H29ClO5S2
Molecular Weight400.99 g/mol
Exact Mass400.11
IUPAC Name[(1R,2R,4S,5S,6S,8S)-5-(chloromethylsulfinyloxy)-2,6-dimethyl-8-propan-2-yl-2-bicyclo[2.2.2]octanyl]methyl methanesulfonate
SMILESCC(C)[C@@H]1C[C@@H]2[C@H](C)[C@H](OS(=O)CCl)[C@H]1C[C@@]2(C)COS(C)(=O)=O
InChIInChI=1S/C16H29ClO5S2/c1-10(2)12-6-14-11(3)15(22-23(18)9-17)13(12)7-16(14,4)8-21-24(5,19)20/h10-15H,6-9H2,1-5H3/t11-,12-,13-,14+,15-,16-,23?/m0/s1
InChIKeyQGAKBWVMXNRYAY-BRBRFBNJSA-N
XLogP3.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.99
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S,5S,6S,8S)-5-(chloromethylsulfinyloxy)-2,6-dimethyl-8-propan-2-yl-2-bicyclo[2.2.2]octanyl]methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5S,6S,8S)-5-(chloromethylsulfinyloxy)-2,6-dimethyl-8-propan-2-yl-2-bicyclo[2.2.2]octanyl]methyl methanesulfonate?
The IUPAC name of [(1R,2R,4S,5S,6S,8S)-5-(chloromethylsulfinyloxy)-2,6-dimethyl-8-propan-2-yl-2-bicyclo[2.2.2]octanyl]methyl methanesulfonate (CID 102370647) is [(1R,2R,4S,5S,6S,8S)-5-(chloromethylsulfinyloxy)-2,6-dimethyl-8-propan-2-yl-2-bicyclo[2.2.2]octanyl]methyl methanesulfonate.
What is the SMILES notation for [(1R,2R,4S,5S,6S,8S)-5-(chloromethylsulfinyloxy)-2,6-dimethyl-8-propan-2-yl-2-bicyclo[2.2.2]octanyl]methyl methanesulfonate?
The canonical SMILES for [(1R,2R,4S,5S,6S,8S)-5-(chloromethylsulfinyloxy)-2,6-dimethyl-8-propan-2-yl-2-bicyclo[2.2.2]octanyl]methyl methanesulfonate is CC(C)[C@@H]1C[C@@H]2[C@H](C)[C@H](OS(=O)CCl)[C@H]1C[C@@]2(C)COS(C)(=O)=O.
What is the InChIKey of [(1R,2R,4S,5S,6S,8S)-5-(chloromethylsulfinyloxy)-2,6-dimethyl-8-propan-2-yl-2-bicyclo[2.2.2]octanyl]methyl methanesulfonate?
The InChIKey is QGAKBWVMXNRYAY-BRBRFBNJSA-N. The full InChI is InChI=1S/C16H29ClO5S2/c1-10(2)12-6-14-11(3)15(22-23(18)9-17)13(12)7-16(14,4)8-21-24(5,19)20/h10-15H,6-9H2,1-5H3/t11-,12-,13-,14+,15-,16-,23?/m0/s1.
What are the key properties of [(1R,2R,4S,5S,6S,8S)-5-(chloromethylsulfinyloxy)-2,6-dimethyl-8-propan-2-yl-2-bicyclo[2.2.2]octanyl]methyl methanesulfonate?
[(1R,2R,4S,5S,6S,8S)-5-(chloromethylsulfinyloxy)-2,6-dimethyl-8-propan-2-yl-2-bicyclo[2.2.2]octanyl]methyl methanesulfonate has a molecular weight of 400.99 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5S,6S,8S)-5-(chloromethylsulfinyloxy)-2,6-dimethyl-8-propan-2-yl-2-bicyclo[2.2.2]octanyl]methyl methanesulfonate is sourced from PubChem (CID 102370647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).