methyl (4E)-2-(benzenesulfonyl)deca-4,9-dienoate

C17H22O4S — CID 15564220

IUPACmethyl (4E)-2-(benzenesulfonyl)deca-4,9-dienoate
SMILESC=CCCC/C=C/CC(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H22O4S/c1-3-4-5-6-7-11-14-16(17(18)21-2)22(19,20)15-12-9-8-10-13-15/h3,7-13,16H,1,4-6,14H2,2H3/b11-7+
InChIKeyQVXFILFKNCUEEE-YRNVUSSQSA-N
MW322.43 g/mol
LogP3.30
Rot. Bonds9

About methyl (4E)-2-(benzenesulfonyl)deca-4,9-dienoate

methyl (4E)-2-(benzenesulfonyl)deca-4,9-dienoate (PubChem CID 15564220) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is methyl (4E)-2-(benzenesulfonyl)deca-4,9-dienoate.

Molecular Properties

Compound Namemethyl (4E)-2-(benzenesulfonyl)deca-4,9-dienoate
PubChem CID15564220
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Namemethyl (4E)-2-(benzenesulfonyl)deca-4,9-dienoate
SMILESC=CCCC/C=C/CC(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H22O4S/c1-3-4-5-6-7-11-14-16(17(18)21-2)22(19,20)15-12-9-8-10-13-15/h3,7-13,16H,1,4-6,14H2,2H3/b11-7+
InChIKeyQVXFILFKNCUEEE-YRNVUSSQSA-N
XLogP3.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.30
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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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl 2-(phenylsulfinyl)acetate
CID 84191
(Phenylsulfonyl)acetic acid
CID 59543
Methyl phenylsulfonyl acetate
CID 555619
17277-58-6
CID 123375
3-(Benzenesulfonyl)propanoic acid
CID 555252
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Sulfone, 2-acetoxypropyl phenyl
CID 538760
1-(Phenylsulfonyl)butan-2-one
CID 11031155
Tert-butyl 3,3-bis(phenylsulfonyl)propanoate
CID 279782
Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-2-(benzenesulfonyl)deca-4,9-dienoate?
The IUPAC name of methyl (4E)-2-(benzenesulfonyl)deca-4,9-dienoate (CID 15564220) is methyl (4E)-2-(benzenesulfonyl)deca-4,9-dienoate.
What is the SMILES notation for methyl (4E)-2-(benzenesulfonyl)deca-4,9-dienoate?
The canonical SMILES for methyl (4E)-2-(benzenesulfonyl)deca-4,9-dienoate is C=CCCC/C=C/CC(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (4E)-2-(benzenesulfonyl)deca-4,9-dienoate?
The InChIKey is QVXFILFKNCUEEE-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H22O4S/c1-3-4-5-6-7-11-14-16(17(18)21-2)22(19,20)15-12-9-8-10-13-15/h3,7-13,16H,1,4-6,14H2,2H3/b11-7+.
What are the key properties of methyl (4E)-2-(benzenesulfonyl)deca-4,9-dienoate?
methyl (4E)-2-(benzenesulfonyl)deca-4,9-dienoate has a molecular weight of 322.43 g/mol, XLogP of 3.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-2-(benzenesulfonyl)deca-4,9-dienoate is sourced from PubChem (CID 15564220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).