methyl (3R)-2-(benzenesulfonyl)-3-benzylpent-4-enoate

C19H20O4S — CID 102238797

IUPACmethyl (3R)-2-(benzenesulfonyl)-3-benzylpent-4-enoate
SMILESC=C[C@@H](Cc1ccccc1)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20O4S/c1-3-16(14-15-10-6-4-7-11-15)18(19(20)23-2)24(21,22)17-12-8-5-9-13-17/h3-13,16,18H,1,14H2,2H3/t16-,18?/m0/s1
InChIKeyJUEMJWTUGGSRFR-ATNAJCNCSA-N
MW344.43 g/mol
LogP3.05
Rot. Bonds7

About methyl (3R)-2-(benzenesulfonyl)-3-benzylpent-4-enoate

methyl (3R)-2-(benzenesulfonyl)-3-benzylpent-4-enoate (PubChem CID 102238797) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is methyl (3R)-2-(benzenesulfonyl)-3-benzylpent-4-enoate.

Molecular Properties

Compound Namemethyl (3R)-2-(benzenesulfonyl)-3-benzylpent-4-enoate
PubChem CID102238797
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Namemethyl (3R)-2-(benzenesulfonyl)-3-benzylpent-4-enoate
SMILESC=C[C@@H](Cc1ccccc1)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20O4S/c1-3-16(14-15-10-6-4-7-11-15)18(19(20)23-2)24(21,22)17-12-8-5-9-13-17/h3-13,16,18H,1,14H2,2H3/t16-,18?/m0/s1
InChIKeyJUEMJWTUGGSRFR-ATNAJCNCSA-N
XLogP3.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (3R)-2-(benzenesulfonyl)-3-benzylpent-4-enoate?
The IUPAC name of methyl (3R)-2-(benzenesulfonyl)-3-benzylpent-4-enoate (CID 102238797) is methyl (3R)-2-(benzenesulfonyl)-3-benzylpent-4-enoate.
What is the SMILES notation for methyl (3R)-2-(benzenesulfonyl)-3-benzylpent-4-enoate?
The canonical SMILES for methyl (3R)-2-(benzenesulfonyl)-3-benzylpent-4-enoate is C=C[C@@H](Cc1ccccc1)C(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (3R)-2-(benzenesulfonyl)-3-benzylpent-4-enoate?
The InChIKey is JUEMJWTUGGSRFR-ATNAJCNCSA-N. The full InChI is InChI=1S/C19H20O4S/c1-3-16(14-15-10-6-4-7-11-15)18(19(20)23-2)24(21,22)17-12-8-5-9-13-17/h3-13,16,18H,1,14H2,2H3/t16-,18?/m0/s1.
What are the key properties of methyl (3R)-2-(benzenesulfonyl)-3-benzylpent-4-enoate?
methyl (3R)-2-(benzenesulfonyl)-3-benzylpent-4-enoate has a molecular weight of 344.43 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-(benzenesulfonyl)-3-benzylpent-4-enoate is sourced from PubChem (CID 102238797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).