methyl 2-(benzenesulfonyl)hept-6-enoate

C14H18O4S — CID 10924011

IUPACmethyl 2-(benzenesulfonyl)hept-6-enoate
SMILESC=CCCCC(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O4S/c1-3-4-6-11-13(14(15)18-2)19(16,17)12-9-7-5-8-10-12/h3,5,7-10,13H,1,4,6,11H2,2H3
InChIKeySJRGVGKXOQOKLE-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.36
Rot. Bonds7

About methyl 2-(benzenesulfonyl)hept-6-enoate

methyl 2-(benzenesulfonyl)hept-6-enoate (PubChem CID 10924011) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)hept-6-enoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)hept-6-enoate
PubChem CID10924011
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Namemethyl 2-(benzenesulfonyl)hept-6-enoate
SMILESC=CCCCC(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O4S/c1-3-4-6-11-13(14(15)18-2)19(16,17)12-9-7-5-8-10-12/h3,5,7-10,13H,1,4,6,11H2,2H3
InChIKeySJRGVGKXOQOKLE-UHFFFAOYSA-N
XLogP2.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)hept-6-enoate?
The IUPAC name of methyl 2-(benzenesulfonyl)hept-6-enoate (CID 10924011) is methyl 2-(benzenesulfonyl)hept-6-enoate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)hept-6-enoate?
The canonical SMILES for methyl 2-(benzenesulfonyl)hept-6-enoate is C=CCCCC(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)hept-6-enoate?
The InChIKey is SJRGVGKXOQOKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-3-4-6-11-13(14(15)18-2)19(16,17)12-9-7-5-8-10-12/h3,5,7-10,13H,1,4,6,11H2,2H3.
What are the key properties of methyl 2-(benzenesulfonyl)hept-6-enoate?
methyl 2-(benzenesulfonyl)hept-6-enoate has a molecular weight of 282.36 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)hept-6-enoate is sourced from PubChem (CID 10924011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).