1-[3,3,3-tris(hexa-2,4-dienylsulfonyl)-2,2-dimethylpropyl]sulfonylhexa-2,4-diene

C29H44O8S4 — CID 158466542

IUPAC1-[3,3,3-tris(hexa-2,4-dienylsulfonyl)-2,2-dimethylpropyl]sulfonylhexa-2,4-diene
SMILESCC=CC=CCS(=O)(=O)CC(C)(C)C(S(=O)(=O)CC=CC=CC)(S(=O)(=O)CC=CC=CC)S(=O)(=O)CC=CC=CC
InChIInChI=1S/C29H44O8S4/c1-7-11-15-19-23-38(30,31)27-28(5,6)29(39(32,33)24-20-16-12-8-2,40(34,35)25-21-17-13-9-3)41(36,37)26-22-18-14-10-4/h7-22H,23-27H2,1-6H3
InChIKeyJCLVOTZCLFYGFG-UHFFFAOYSA-N
MW648.93 g/mol
LogP4.85
Rot. Bonds18

About 1-[3,3,3-tris(hexa-2,4-dienylsulfonyl)-2,2-dimethylpropyl]sulfonylhexa-2,4-diene

1-[3,3,3-tris(hexa-2,4-dienylsulfonyl)-2,2-dimethylpropyl]sulfonylhexa-2,4-diene (PubChem CID 158466542) has the molecular formula C29H44O8S4 and a molecular weight of 648.93 g/mol. Its IUPAC name is 1-[3,3,3-tris(hexa-2,4-dienylsulfonyl)-2,2-dimethylpropyl]sulfonylhexa-2,4-diene.

Molecular Properties

Compound Name1-[3,3,3-tris(hexa-2,4-dienylsulfonyl)-2,2-dimethylpropyl]sulfonylhexa-2,4-diene
PubChem CID158466542
Molecular FormulaC29H44O8S4
Molecular Weight648.93 g/mol
Exact Mass648.19
IUPAC Name1-[3,3,3-tris(hexa-2,4-dienylsulfonyl)-2,2-dimethylpropyl]sulfonylhexa-2,4-diene
SMILESCC=CC=CCS(=O)(=O)CC(C)(C)C(S(=O)(=O)CC=CC=CC)(S(=O)(=O)CC=CC=CC)S(=O)(=O)CC=CC=CC
InChIInChI=1S/C29H44O8S4/c1-7-11-15-19-23-38(30,31)27-28(5,6)29(39(32,33)24-20-16-12-8-2,40(34,35)25-21-17-13-9-3)41(36,37)26-22-18-14-10-4/h7-22H,23-27H2,1-6H3
InChIKeyJCLVOTZCLFYGFG-UHFFFAOYSA-N
XLogP4.85
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.93
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-hexa-2,4-dienylsulfonylhexa-2,4-diene
CID 57050656
7-methylocta-2,4-diene
CID 519923
ethane;(2Z,4Z,6Z)-nona-2,4,6-triene
CID 142106659
[(2Z,4Z)-hexa-2,4-dienyl] sulfamate
CID 134484581
ethane;(2Z,4Z)-7-methylocta-2,4-diene
CID 143708090
(4E)-hexa-2,4-diene
CID 22435466
(4Z,6E)-octa-4,6-dienal
CID 58249814
(2Z,4Z,7E)-deca-2,4,7-triene
CID 142167538
1-[(2E,4Z)-hexa-2,4-dienyl]-4-(2,2,2-trifluoroethylsulfonyl)piperazine
CID 146492063
(2E,4E)-10,10-dimethylundeca-2,4-diene
CID 166042308
dimethyl 2-[(2Z,4E)-hexa-2,4-dienyl]-2-methoxypropanedioate
CID 10886641
3-[(E)-but-2-enyl]sulfonylpropan-1-amine
CID 58684292

Frequently Asked Questions

What is the IUPAC name of 1-[3,3,3-tris(hexa-2,4-dienylsulfonyl)-2,2-dimethylpropyl]sulfonylhexa-2,4-diene?
The IUPAC name of 1-[3,3,3-tris(hexa-2,4-dienylsulfonyl)-2,2-dimethylpropyl]sulfonylhexa-2,4-diene (CID 158466542) is 1-[3,3,3-tris(hexa-2,4-dienylsulfonyl)-2,2-dimethylpropyl]sulfonylhexa-2,4-diene.
What is the SMILES notation for 1-[3,3,3-tris(hexa-2,4-dienylsulfonyl)-2,2-dimethylpropyl]sulfonylhexa-2,4-diene?
The canonical SMILES for 1-[3,3,3-tris(hexa-2,4-dienylsulfonyl)-2,2-dimethylpropyl]sulfonylhexa-2,4-diene is CC=CC=CCS(=O)(=O)CC(C)(C)C(S(=O)(=O)CC=CC=CC)(S(=O)(=O)CC=CC=CC)S(=O)(=O)CC=CC=CC.
What is the InChIKey of 1-[3,3,3-tris(hexa-2,4-dienylsulfonyl)-2,2-dimethylpropyl]sulfonylhexa-2,4-diene?
The InChIKey is JCLVOTZCLFYGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O8S4/c1-7-11-15-19-23-38(30,31)27-28(5,6)29(39(32,33)24-20-16-12-8-2,40(34,35)25-21-17-13-9-3)41(36,37)26-22-18-14-10-4/h7-22H,23-27H2,1-6H3.
What are the key properties of 1-[3,3,3-tris(hexa-2,4-dienylsulfonyl)-2,2-dimethylpropyl]sulfonylhexa-2,4-diene?
1-[3,3,3-tris(hexa-2,4-dienylsulfonyl)-2,2-dimethylpropyl]sulfonylhexa-2,4-diene has a molecular weight of 648.93 g/mol, XLogP of 4.85, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3,3-tris(hexa-2,4-dienylsulfonyl)-2,2-dimethylpropyl]sulfonylhexa-2,4-diene is sourced from PubChem (CID 158466542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).