methyl (E)-2-(benzenesulfonyl)hex-4-enoate

C13H16O4S — CID 5371576

IUPACmethyl (E)-2-(benzenesulfonyl)hex-4-enoate
SMILESC/C=C/CC(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O4S/c1-3-4-10-12(13(14)17-2)18(15,16)11-8-6-5-7-9-11/h3-9,12H,10H2,1-2H3/b4-3+
InChIKeyIOHJCUHJESKHPH-ONEGZZNKSA-N
MW268.33 g/mol
LogP1.97
Rot. Bonds5

About methyl (E)-2-(benzenesulfonyl)hex-4-enoate

methyl (E)-2-(benzenesulfonyl)hex-4-enoate (PubChem CID 5371576) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is methyl (E)-2-(benzenesulfonyl)hex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(benzenesulfonyl)hex-4-enoate
PubChem CID5371576
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Namemethyl (E)-2-(benzenesulfonyl)hex-4-enoate
SMILESC/C=C/CC(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O4S/c1-3-4-10-12(13(14)17-2)18(15,16)11-8-6-5-7-9-11/h3-9,12H,10H2,1-2H3/b4-3+
InChIKeyIOHJCUHJESKHPH-ONEGZZNKSA-N
XLogP1.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.97
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 (E)-2-(benzenesulfonyl)hex-4-enoate?
The IUPAC name of methyl (E)-2-(benzenesulfonyl)hex-4-enoate (CID 5371576) is methyl (E)-2-(benzenesulfonyl)hex-4-enoate.
What is the SMILES notation for methyl (E)-2-(benzenesulfonyl)hex-4-enoate?
The canonical SMILES for methyl (E)-2-(benzenesulfonyl)hex-4-enoate is C/C=C/CC(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (E)-2-(benzenesulfonyl)hex-4-enoate?
The InChIKey is IOHJCUHJESKHPH-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16O4S/c1-3-4-10-12(13(14)17-2)18(15,16)11-8-6-5-7-9-11/h3-9,12H,10H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-2-(benzenesulfonyl)hex-4-enoate?
methyl (E)-2-(benzenesulfonyl)hex-4-enoate has a molecular weight of 268.33 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(benzenesulfonyl)hex-4-enoate is sourced from PubChem (CID 5371576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).