[(E)-3-methyldodec-2-enyl]sulfonylbenzene

C19H30O2S — CID 10990909

IUPAC[(E)-3-methyldodec-2-enyl]sulfonylbenzene
SMILESCCCCCCCCC/C(C)=C/CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30O2S/c1-3-4-5-6-7-8-10-13-18(2)16-17-22(20,21)19-14-11-9-12-15-19/h9,11-12,14-16H,3-8,10,13,17H2,1-2H3/b18-16+
InChIKeyBBZGHCIGJDMQPL-FBMGVBCBSA-N
MW322.51 g/mol
LogP5.55
Rot. Bonds11

About [(E)-3-methyldodec-2-enyl]sulfonylbenzene

[(E)-3-methyldodec-2-enyl]sulfonylbenzene (PubChem CID 10990909) has the molecular formula C19H30O2S and a molecular weight of 322.51 g/mol. Its IUPAC name is [(E)-3-methyldodec-2-enyl]sulfonylbenzene.

Molecular Properties

Compound Name[(E)-3-methyldodec-2-enyl]sulfonylbenzene
PubChem CID10990909
Molecular FormulaC19H30O2S
Molecular Weight322.51 g/mol
Exact Mass322.20
IUPAC Name[(E)-3-methyldodec-2-enyl]sulfonylbenzene
SMILESCCCCCCCCC/C(C)=C/CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30O2S/c1-3-4-5-6-7-8-10-13-18(2)16-17-22(20,21)19-14-11-9-12-15-19/h9,11-12,14-16H,3-8,10,13,17H2,1-2H3/b18-16+
InChIKeyBBZGHCIGJDMQPL-FBMGVBCBSA-N
XLogP5.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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[(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate
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[(E)-3-methyloct-2-enyl]benzene
CID 12622229
(E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid
CID 10399384
benzenesulfonic acid;nonane
CID 158294552
1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene
CID 134900740
(E)-1-(benzenesulfonyl)undec-4-en-3-one
CID 102247032
benzenesulfonyl docosanoate
CID 140514307
[5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene
CID 73004123
[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene
CID 171422851
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CID 11823524

Frequently Asked Questions

What is the IUPAC name of [(E)-3-methyldodec-2-enyl]sulfonylbenzene?
The IUPAC name of [(E)-3-methyldodec-2-enyl]sulfonylbenzene (CID 10990909) is [(E)-3-methyldodec-2-enyl]sulfonylbenzene.
What is the SMILES notation for [(E)-3-methyldodec-2-enyl]sulfonylbenzene?
The canonical SMILES for [(E)-3-methyldodec-2-enyl]sulfonylbenzene is CCCCCCCCC/C(C)=C/CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-3-methyldodec-2-enyl]sulfonylbenzene?
The InChIKey is BBZGHCIGJDMQPL-FBMGVBCBSA-N. The full InChI is InChI=1S/C19H30O2S/c1-3-4-5-6-7-8-10-13-18(2)16-17-22(20,21)19-14-11-9-12-15-19/h9,11-12,14-16H,3-8,10,13,17H2,1-2H3/b18-16+.
What are the key properties of [(E)-3-methyldodec-2-enyl]sulfonylbenzene?
[(E)-3-methyldodec-2-enyl]sulfonylbenzene has a molecular weight of 322.51 g/mol, XLogP of 5.55, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyldodec-2-enyl]sulfonylbenzene is sourced from PubChem (CID 10990909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).