methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate

C16H20O5S — CID 11889227

IUPACmethyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C[C@@H]1[C@H](OS(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C16H20O5S/c1-10-3-5-12(6-4-10)22(18,19)21-15-9-11-7-13(15)14(8-11)16(17)20-2/h3-6,11,13-15H,7-9H2,1-2H3/t11-,13+,14+,15-/m1/s1
InChIKeyTZTQRSNAEGJCTL-UQOMUDLDSA-N
MW324.40 g/mol
LogP2.29
Rot. Bonds4

About methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11889227) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11889227
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Namemethyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C[C@@H]1[C@H](OS(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C16H20O5S/c1-10-3-5-12(6-4-10)22(18,19)21-15-9-11-7-13(15)14(8-11)16(17)20-2/h3-6,11,13-15H,7-9H2,1-2H3/t11-,13+,14+,15-/m1/s1
InChIKeyTZTQRSNAEGJCTL-UQOMUDLDSA-N
XLogP2.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11887721
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
[(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
[(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
4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate
CID 117069448
methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
CID 159587212
methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate
CID 66868655
methyl (1R,2R,4S,6R)-6-hydroxybicyclo[2.2.1]heptane-2-carboxylate
CID 99564434
[(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate
CID 12536934
dimethyl 4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 21132744

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate (CID 11889227) is methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@H]1C[C@H]2C[C@@H]1[C@H](OS(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is TZTQRSNAEGJCTL-UQOMUDLDSA-N. The full InChI is InChI=1S/C16H20O5S/c1-10-3-5-12(6-4-10)22(18,19)21-15-9-11-7-13(15)14(8-11)16(17)20-2/h3-6,11,13-15H,7-9H2,1-2H3/t11-,13+,14+,15-/m1/s1.
What are the key properties of methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 324.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11889227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).