ethyl (Z)-4-(benzenesulfonyl)-2-fluorooct-2-enoate

C16H21FO4S — CID 168868142

IUPACethyl (Z)-4-(benzenesulfonyl)-2-fluorooct-2-enoate
SMILESCCCCC(/C=C(\F)C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H21FO4S/c1-3-5-9-14(12-15(17)16(18)21-4-2)22(19,20)13-10-7-6-8-11-13/h6-8,10-12,14H,3-5,9H2,1-2H3/b15-12-
InChIKeyQCKXZZXUBHITJM-QINSGFPZSA-N
MW328.41 g/mol
LogP3.44
Rot. Bonds8

About ethyl (Z)-4-(benzenesulfonyl)-2-fluorooct-2-enoate

ethyl (Z)-4-(benzenesulfonyl)-2-fluorooct-2-enoate (PubChem CID 168868142) has the molecular formula C16H21FO4S and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl (Z)-4-(benzenesulfonyl)-2-fluorooct-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-(benzenesulfonyl)-2-fluorooct-2-enoate
PubChem CID168868142
Molecular FormulaC16H21FO4S
Molecular Weight328.41 g/mol
Exact Mass328.11
IUPAC Nameethyl (Z)-4-(benzenesulfonyl)-2-fluorooct-2-enoate
SMILESCCCCC(/C=C(\F)C(=O)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H21FO4S/c1-3-5-9-14(12-15(17)16(18)21-4-2)22(19,20)13-10-7-6-8-11-13/h6-8,10-12,14H,3-5,9H2,1-2H3/b15-12-
InChIKeyQCKXZZXUBHITJM-QINSGFPZSA-N
XLogP3.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl phenylsulfonyl acetate
CID 555619
Sulfone, 2-acetoxypropyl phenyl
CID 538760
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
Methyl 2-(benzenesulfonyl)-2-fluoroacetate
CID 14929166
Acrylic acid, 3-(phenylsulfinyl)-, ethyl ester
CID 6435232
Methyl 2-(4-fluorobenzenesulfonyl)acetate
CID 28940039
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-(benzenesulfonyl)-2-fluorooct-2-enoate?
The IUPAC name of ethyl (Z)-4-(benzenesulfonyl)-2-fluorooct-2-enoate (CID 168868142) is ethyl (Z)-4-(benzenesulfonyl)-2-fluorooct-2-enoate.
What is the SMILES notation for ethyl (Z)-4-(benzenesulfonyl)-2-fluorooct-2-enoate?
The canonical SMILES for ethyl (Z)-4-(benzenesulfonyl)-2-fluorooct-2-enoate is CCCCC(/C=C(\F)C(=O)OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (Z)-4-(benzenesulfonyl)-2-fluorooct-2-enoate?
The InChIKey is QCKXZZXUBHITJM-QINSGFPZSA-N. The full InChI is InChI=1S/C16H21FO4S/c1-3-5-9-14(12-15(17)16(18)21-4-2)22(19,20)13-10-7-6-8-11-13/h6-8,10-12,14H,3-5,9H2,1-2H3/b15-12-.
What are the key properties of ethyl (Z)-4-(benzenesulfonyl)-2-fluorooct-2-enoate?
ethyl (Z)-4-(benzenesulfonyl)-2-fluorooct-2-enoate has a molecular weight of 328.41 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-(benzenesulfonyl)-2-fluorooct-2-enoate is sourced from PubChem (CID 168868142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).