[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate

C15H20O4S — CID 11887721

IUPAC[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
SMILESCO[C@@H]1C[C@@H]2C[C@H]1[C@@H](OS(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C15H20O4S/c1-10-3-5-12(6-4-10)20(16,17)19-15-9-11-7-13(15)14(8-11)18-2/h3-6,11,13-15H,7-9H2,1-2H3/t11-,13+,14+,15-/m0/s1
InChIKeyYEYBRTMMOJKDHE-MYPMTAMASA-N
MW296.39 g/mol
LogP2.51
Rot. Bonds4

About [(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate

[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate (PubChem CID 11887721) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is [(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
PubChem CID11887721
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
SMILESCO[C@@H]1C[C@@H]2C[C@H]1[C@@H](OS(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C15H20O4S/c1-10-3-5-12(6-4-10)20(16,17)19-15-9-11-7-13(15)14(8-11)18-2/h3-6,11,13-15H,7-9H2,1-2H3/t11-,13+,14+,15-/m0/s1
InChIKeyYEYBRTMMOJKDHE-MYPMTAMASA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate
CID 11889227
[(1S,2R,4S,6S)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 98774272
[(1R,2S,4S,6R)-6-nitro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11890263
(4-methoxypyrrolidin-3-yl) 4-methylbenzenesulfonate
CID 72790248
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163781
[(1S,2S,3S,5S,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163780
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate
CID 117069448
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate
CID 94037460

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate (CID 11887721) is [(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate is CO[C@@H]1C[C@@H]2C[C@H]1[C@@H](OS(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of [(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate?
The InChIKey is YEYBRTMMOJKDHE-MYPMTAMASA-N. The full InChI is InChI=1S/C15H20O4S/c1-10-3-5-12(6-4-10)20(16,17)19-15-9-11-7-13(15)14(8-11)18-2/h3-6,11,13-15H,7-9H2,1-2H3/t11-,13+,14+,15-/m0/s1.
What are the key properties of [(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate?
[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate has a molecular weight of 296.39 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11887721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).