octyl 2-(benzenesulfonyl)prop-2-enoate

C17H24O4S — CID 89351814

IUPACoctyl 2-(benzenesulfonyl)prop-2-enoate
SMILESC=C(C(=O)OCCCCCCCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24O4S/c1-3-4-5-6-7-11-14-21-17(18)15(2)22(19,20)16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14H2,1H3
InChIKeyREUPGFZFAYMIIZ-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.88
Rot. Bonds10

About octyl 2-(benzenesulfonyl)prop-2-enoate

octyl 2-(benzenesulfonyl)prop-2-enoate (PubChem CID 89351814) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is octyl 2-(benzenesulfonyl)prop-2-enoate.

Molecular Properties

Compound Nameoctyl 2-(benzenesulfonyl)prop-2-enoate
PubChem CID89351814
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Nameoctyl 2-(benzenesulfonyl)prop-2-enoate
SMILESC=C(C(=O)OCCCCCCCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24O4S/c1-3-4-5-6-7-11-14-21-17(18)15(2)22(19,20)16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14H2,1H3
InChIKeyREUPGFZFAYMIIZ-UHFFFAOYSA-N
XLogP3.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 2-(benzenesulfonyl)-2-diazoacetate
CID 139981709
octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 59996529
octyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate
CID 139470248
hexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate
CID 175028029
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
CID 172820816
CID 172820816
heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate
CID 76653749
CID 157384687
CID 157384687
octyl 2-oxo-2-(N-phenylanilino)acetate
CID 141196230
dioctyl 2,3-dimethylidenebutanedioate
CID 140613144

Frequently Asked Questions

What is the IUPAC name of octyl 2-(benzenesulfonyl)prop-2-enoate?
The IUPAC name of octyl 2-(benzenesulfonyl)prop-2-enoate (CID 89351814) is octyl 2-(benzenesulfonyl)prop-2-enoate.
What is the SMILES notation for octyl 2-(benzenesulfonyl)prop-2-enoate?
The canonical SMILES for octyl 2-(benzenesulfonyl)prop-2-enoate is C=C(C(=O)OCCCCCCCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of octyl 2-(benzenesulfonyl)prop-2-enoate?
The InChIKey is REUPGFZFAYMIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-3-4-5-6-7-11-14-21-17(18)15(2)22(19,20)16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14H2,1H3.
What are the key properties of octyl 2-(benzenesulfonyl)prop-2-enoate?
octyl 2-(benzenesulfonyl)prop-2-enoate has a molecular weight of 324.44 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(benzenesulfonyl)prop-2-enoate is sourced from PubChem (CID 89351814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).