methyl 4-[(1R)-1-(benzenesulfonyl)but-3-enyl]benzoate

C18H18O4S — CID 162417474

IUPACmethyl 4-[(1R)-1-(benzenesulfonyl)but-3-enyl]benzoate
SMILESC=CC[C@H](c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O4S/c1-3-7-17(23(20,21)16-8-5-4-6-9-16)14-10-12-15(13-11-14)18(19)22-2/h3-6,8-13,17H,1,7H2,2H3/t17-/m1/s1
InChIKeyHVUMDNNOBXXKOT-QGZVFWFLSA-N
MW330.41 g/mol
LogP3.56
Rot. Bonds6

About methyl 4-[(1R)-1-(benzenesulfonyl)but-3-enyl]benzoate

methyl 4-[(1R)-1-(benzenesulfonyl)but-3-enyl]benzoate (PubChem CID 162417474) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl 4-[(1R)-1-(benzenesulfonyl)but-3-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-(benzenesulfonyl)but-3-enyl]benzoate
PubChem CID162417474
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Namemethyl 4-[(1R)-1-(benzenesulfonyl)but-3-enyl]benzoate
SMILESC=CC[C@H](c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O4S/c1-3-7-17(23(20,21)16-8-5-4-6-9-16)14-10-12-15(13-11-14)18(19)22-2/h3-6,8-13,17H,1,7H2,2H3/t17-/m1/s1
InChIKeyHVUMDNNOBXXKOT-QGZVFWFLSA-N
XLogP3.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.56
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 4-[(1R)-1-(benzenesulfonyl)but-3-enyl]benzoate?
The IUPAC name of methyl 4-[(1R)-1-(benzenesulfonyl)but-3-enyl]benzoate (CID 162417474) is methyl 4-[(1R)-1-(benzenesulfonyl)but-3-enyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-1-(benzenesulfonyl)but-3-enyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-1-(benzenesulfonyl)but-3-enyl]benzoate is C=CC[C@H](c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 4-[(1R)-1-(benzenesulfonyl)but-3-enyl]benzoate?
The InChIKey is HVUMDNNOBXXKOT-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18O4S/c1-3-7-17(23(20,21)16-8-5-4-6-9-16)14-10-12-15(13-11-14)18(19)22-2/h3-6,8-13,17H,1,7H2,2H3/t17-/m1/s1.
What are the key properties of methyl 4-[(1R)-1-(benzenesulfonyl)but-3-enyl]benzoate?
methyl 4-[(1R)-1-(benzenesulfonyl)but-3-enyl]benzoate has a molecular weight of 330.41 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-(benzenesulfonyl)but-3-enyl]benzoate is sourced from PubChem (CID 162417474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).