benzyl (1R,2S,4R)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C22H22O3S — CID 51346464

IUPACbenzyl (1R,2S,4R)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1ccc([S@](=O)[C@@]2(C(=O)OCc3ccccc3)C[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C22H22O3S/c1-16-7-11-20(12-8-16)26(24)22(14-18-9-10-19(22)13-18)21(23)25-15-17-5-3-2-4-6-17/h2-12,18-19H,13-15H2,1H3/t18-,19+,22+,26+/m1/s1
InChIKeyFAYDKNJEMPSUKA-LEEZHDJYSA-N
MW366.48 g/mol
LogP4.18
Rot. Bonds5

About benzyl (1R,2S,4R)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

benzyl (1R,2S,4R)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 51346464) has the molecular formula C22H22O3S and a molecular weight of 366.48 g/mol. Its IUPAC name is benzyl (1R,2S,4R)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S,4R)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID51346464
Molecular FormulaC22H22O3S
Molecular Weight366.48 g/mol
Exact Mass366.13
IUPAC Namebenzyl (1R,2S,4R)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1ccc([S@](=O)[C@@]2(C(=O)OCc3ccccc3)C[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C22H22O3S/c1-16-7-11-20(12-8-16)26(24)22(14-18-9-10-19(22)13-18)21(23)25-15-17-5-3-2-4-6-17/h2-12,18-19H,13-15H2,1H3/t18-,19+,22+,26+/m1/s1
InChIKeyFAYDKNJEMPSUKA-LEEZHDJYSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,4R)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of benzyl (1R,2S,4R)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 51346464) is benzyl (1R,2S,4R)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for benzyl (1R,2S,4R)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for benzyl (1R,2S,4R)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is Cc1ccc([S@](=O)[C@@]2(C(=O)OCc3ccccc3)C[C@@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of benzyl (1R,2S,4R)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FAYDKNJEMPSUKA-LEEZHDJYSA-N. The full InChI is InChI=1S/C22H22O3S/c1-16-7-11-20(12-8-16)26(24)22(14-18-9-10-19(22)13-18)21(23)25-15-17-5-3-2-4-6-17/h2-12,18-19H,13-15H2,1H3/t18-,19+,22+,26+/m1/s1.
What are the key properties of benzyl (1R,2S,4R)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
benzyl (1R,2S,4R)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 366.48 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S,4R)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 51346464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).