(3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene

C10H13F3O2S — CID 130429664

IUPAC(3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene
SMILESC=C(/C=C(C)\C(C)=C/C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H13F3O2S/c1-5-7(2)8(3)6-9(4)16(14,15)10(11,12)13/h5-6H,4H2,1-3H3/b7-5-,8-6-
InChIKeyGGOMKRFBINEGJL-SFECMWDFSA-N
MW254.27 g/mol
LogP3.35
Rot. Bonds3

About (3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene

(3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene (PubChem CID 130429664) has the molecular formula C10H13F3O2S and a molecular weight of 254.27 g/mol. Its IUPAC name is (3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene
PubChem CID130429664
Molecular FormulaC10H13F3O2S
Molecular Weight254.27 g/mol
Exact Mass254.06
IUPAC Name(3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene
SMILESC=C(/C=C(C)\C(C)=C/C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H13F3O2S/c1-5-7(2)8(3)6-9(4)16(14,15)10(11,12)13/h5-6H,4H2,1-3H3/b7-5-,8-6-
InChIKeyGGOMKRFBINEGJL-SFECMWDFSA-N
XLogP3.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene?
The IUPAC name of (3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene (CID 130429664) is (3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene.
What is the SMILES notation for (3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene?
The canonical SMILES for (3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene is C=C(/C=C(C)\C(C)=C/C)S(=O)(=O)C(F)(F)F.
What is the InChIKey of (3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene?
The InChIKey is GGOMKRFBINEGJL-SFECMWDFSA-N. The full InChI is InChI=1S/C10H13F3O2S/c1-5-7(2)8(3)6-9(4)16(14,15)10(11,12)13/h5-6H,4H2,1-3H3/b7-5-,8-6-.
What are the key properties of (3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene?
(3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene has a molecular weight of 254.27 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-4,5-dimethyl-2-(trifluoromethylsulfonyl)hepta-1,3,5-triene is sourced from PubChem (CID 130429664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).