[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate

C23H26O6S2 — CID 13283279

IUPAC[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C23H26O6S2/c1-16-3-9-20(10-4-16)30(24,25)28-14-22-18-7-8-19(13-18)23(22)15-29-31(26,27)21-11-5-17(2)6-12-21/h3-12,18-19,22-23H,13-15H2,1-2H3/t18-,19+,22-,23+
InChIKeyAHVQTTLMPKRSCE-PVTAMDAMSA-N
MW462.59 g/mol
LogP3.85
Rot. Bonds8

About [(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate

[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate (PubChem CID 13283279) has the molecular formula C23H26O6S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is [(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate
PubChem CID13283279
Molecular FormulaC23H26O6S2
Molecular Weight462.59 g/mol
Exact Mass462.12
IUPAC Name[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C23H26O6S2/c1-16-3-9-20(10-4-16)30(24,25)28-14-22-18-7-8-19(13-18)23(22)15-29-31(26,27)21-11-5-17(2)6-12-21/h3-12,18-19,22-23H,13-15H2,1-2H3/t18-,19+,22-,23+
InChIKeyAHVQTTLMPKRSCE-PVTAMDAMSA-N
XLogP3.85
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate (CID 13283279) is [(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of [(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate?
The InChIKey is AHVQTTLMPKRSCE-PVTAMDAMSA-N. The full InChI is InChI=1S/C23H26O6S2/c1-16-3-9-20(10-4-16)30(24,25)28-14-22-18-7-8-19(13-18)23(22)15-29-31(26,27)21-11-5-17(2)6-12-21/h3-12,18-19,22-23H,13-15H2,1-2H3/t18-,19+,22-,23+.
What are the key properties of [(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate?
[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate has a molecular weight of 462.59 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13283279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).