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

C16H20O5S — CID 2802953

IUPACmethyl (2S,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1CC2CC1[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+/m0/s1
InChIKeyTZTQRSNAEGJCTL-RIXNLZLZSA-N
MW324.40 g/mol
LogP2.29
Rot. Bonds4

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

methyl (2S,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 2802953) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is methyl (2S,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate
PubChem CID2802953
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Namemethyl (2S,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1CC2CC1[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+/m0/s1
InChIKeyTZTQRSNAEGJCTL-RIXNLZLZSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (2S,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate (CID 2802953) is methyl (2S,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (2S,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (2S,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@H]1CC2CC1[C@H](OS(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of methyl (2S,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is TZTQRSNAEGJCTL-RIXNLZLZSA-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+/m0/s1.
What are the key properties of methyl (2S,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate?
methyl (2S,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 (2S,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 2802953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).