[(4E,6E)-undeca-4,6-dien-2-ynyl] (S)-4-methylbenzenesulfinate

C18H22O2S — CID 166449544

IUPAC[(4E,6E)-undeca-4,6-dien-2-ynyl] (S)-4-methylbenzenesulfinate
SMILESCCCC/C=C/C=C/C#CCO[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C18H22O2S/c1-3-4-5-6-7-8-9-10-11-16-20-21(19)18-14-12-17(2)13-15-18/h6-9,12-15H,3-5,16H2,1-2H3/b7-6+,9-8+/t21-/m0/s1
InChIKeyWFKGLGBUDUIQKI-YGDVUYPLSA-N
MW302.44 g/mol
LogP4.34
Rot. Bonds7

About [(4E,6E)-undeca-4,6-dien-2-ynyl] (S)-4-methylbenzenesulfinate

[(4E,6E)-undeca-4,6-dien-2-ynyl] (S)-4-methylbenzenesulfinate (PubChem CID 166449544) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is [(4E,6E)-undeca-4,6-dien-2-ynyl] (S)-4-methylbenzenesulfinate.

Molecular Properties

Compound Name[(4E,6E)-undeca-4,6-dien-2-ynyl] (S)-4-methylbenzenesulfinate
PubChem CID166449544
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name[(4E,6E)-undeca-4,6-dien-2-ynyl] (S)-4-methylbenzenesulfinate
SMILESCCCC/C=C/C=C/C#CCO[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C18H22O2S/c1-3-4-5-6-7-8-9-10-11-16-20-21(19)18-14-12-17(2)13-15-18/h6-9,12-15H,3-5,16H2,1-2H3/b7-6+,9-8+/t21-/m0/s1
InChIKeyWFKGLGBUDUIQKI-YGDVUYPLSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

oct-2-ynyl (S)-4-methylbenzenesulfinate
CID 166449595
1-methyl-4-[(R)-[(1E,3Z)-octa-1,3-dienyl]sulfinyl]benzene
CID 11118430
3-trimethylsilylprop-2-ynyl (S)-4-methylbenzenesulfinate
CID 166449564
1-methyl-4-[(R)-oct-1-en-3-ynylsulfinyl]benzene
CID 57359427
2-ethylhexyl 4-methylbenzenesulfinate
CID 132580944
3-(3-bromophenyl)prop-2-ynyl (S)-4-methylbenzenesulfinate
CID 166449584
methyl (11Z,13E)-octadeca-11,13-dien-9-ynoate
CID 177446040
2-hydroxyethyl 4-methylbenzenesulfinate
CID 122485647
1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene
CID 177431427
(7E,9E,15E,17E)-tetracosa-7,9,15,17-tetraen-11,13-diyne
CID 101258557
tributyl-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enyl]stannane
CID 10577652
formaldehyde;hexane;1,4-xylene
CID 143308406

Frequently Asked Questions

What is the IUPAC name of [(4E,6E)-undeca-4,6-dien-2-ynyl] (S)-4-methylbenzenesulfinate?
The IUPAC name of [(4E,6E)-undeca-4,6-dien-2-ynyl] (S)-4-methylbenzenesulfinate (CID 166449544) is [(4E,6E)-undeca-4,6-dien-2-ynyl] (S)-4-methylbenzenesulfinate.
What is the SMILES notation for [(4E,6E)-undeca-4,6-dien-2-ynyl] (S)-4-methylbenzenesulfinate?
The canonical SMILES for [(4E,6E)-undeca-4,6-dien-2-ynyl] (S)-4-methylbenzenesulfinate is CCCC/C=C/C=C/C#CCO[S@](=O)c1ccc(C)cc1.
What is the InChIKey of [(4E,6E)-undeca-4,6-dien-2-ynyl] (S)-4-methylbenzenesulfinate?
The InChIKey is WFKGLGBUDUIQKI-YGDVUYPLSA-N. The full InChI is InChI=1S/C18H22O2S/c1-3-4-5-6-7-8-9-10-11-16-20-21(19)18-14-12-17(2)13-15-18/h6-9,12-15H,3-5,16H2,1-2H3/b7-6+,9-8+/t21-/m0/s1.
What are the key properties of [(4E,6E)-undeca-4,6-dien-2-ynyl] (S)-4-methylbenzenesulfinate?
[(4E,6E)-undeca-4,6-dien-2-ynyl] (S)-4-methylbenzenesulfinate has a molecular weight of 302.44 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,6E)-undeca-4,6-dien-2-ynyl] (S)-4-methylbenzenesulfinate is sourced from PubChem (CID 166449544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).