(3E)-5-(trifluoromethyl)hexa-1,3,5-triene-3-sulfinyl chloride

C7H6ClF3OS — CID 144657251

IUPAC(3E)-5-(trifluoromethyl)hexa-1,3,5-triene-3-sulfinyl chloride
SMILESC=C/C(=C\C(=C)C(F)(F)F)S(=O)Cl
InChIInChI=1S/C7H6ClF3OS/c1-3-6(13(8)12)4-5(2)7(9,10)11/h3-4H,1-2H2/b6-4+
InChIKeyTUBXNTPQEXQBDA-GQCTYLIASA-N
MW230.64 g/mol
LogP3.08
Rot. Bonds3

About (3E)-5-(trifluoromethyl)hexa-1,3,5-triene-3-sulfinyl chloride

(3E)-5-(trifluoromethyl)hexa-1,3,5-triene-3-sulfinyl chloride (PubChem CID 144657251) has the molecular formula C7H6ClF3OS and a molecular weight of 230.64 g/mol. Its IUPAC name is (3E)-5-(trifluoromethyl)hexa-1,3,5-triene-3-sulfinyl chloride.

Molecular Properties

Compound Name(3E)-5-(trifluoromethyl)hexa-1,3,5-triene-3-sulfinyl chloride
PubChem CID144657251
Molecular FormulaC7H6ClF3OS
Molecular Weight230.64 g/mol
Exact Mass229.98
IUPAC Name(3E)-5-(trifluoromethyl)hexa-1,3,5-triene-3-sulfinyl chloride
SMILESC=C/C(=C\C(=C)C(F)(F)F)S(=O)Cl
InChIInChI=1S/C7H6ClF3OS/c1-3-6(13(8)12)4-5(2)7(9,10)11/h3-4H,1-2H2/b6-4+
InChIKeyTUBXNTPQEXQBDA-GQCTYLIASA-N
XLogP3.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.64
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-3-(trifluoromethyl)buta-1,3-diene
CID 102247530
2-(trifluoromethyl)prop-2-enal
CID 6328846
(3Z)-3-methyl-2,5-bis(trifluoromethyl)hexa-1,3,5-triene
CID 143562192
(5Z)-5-(1-fluoroethenyl)-7-(trifluoromethyl)octa-5,7-dienal
CID 90290980
(3E,5E)-6-chlorohepta-1,3,5-triene-3-sulfinic acid
CID 154972761
(3E)-3-methoxy-2-methyl-5-(trifluoromethyl)hexa-1,3,5-triene
CID 178140699
4,4-difluoro-3-methylidenepent-1-ene
CID 134189275
(3E,7Z)-5,6,9-trimethylidene-3-(trifluoromethyl)undeca-1,3,7-triene
CID 145480576
1,1,1-trifluoropent-4-ene-2,3-dione
CID 152536588
5-methylidene-2-(trifluoromethyl)hepta-1,3-diene
CID 91256552
(3E)-4-amino-1,1,1-trifluorohexa-3,5-dien-2-one
CID 176670545
(2,2,2-trifluoroacetyl) prop-2-eneperoxoate
CID 140517984

Frequently Asked Questions

What is the IUPAC name of (3E)-5-(trifluoromethyl)hexa-1,3,5-triene-3-sulfinyl chloride?
The IUPAC name of (3E)-5-(trifluoromethyl)hexa-1,3,5-triene-3-sulfinyl chloride (CID 144657251) is (3E)-5-(trifluoromethyl)hexa-1,3,5-triene-3-sulfinyl chloride.
What is the SMILES notation for (3E)-5-(trifluoromethyl)hexa-1,3,5-triene-3-sulfinyl chloride?
The canonical SMILES for (3E)-5-(trifluoromethyl)hexa-1,3,5-triene-3-sulfinyl chloride is C=C/C(=C\C(=C)C(F)(F)F)S(=O)Cl.
What is the InChIKey of (3E)-5-(trifluoromethyl)hexa-1,3,5-triene-3-sulfinyl chloride?
The InChIKey is TUBXNTPQEXQBDA-GQCTYLIASA-N. The full InChI is InChI=1S/C7H6ClF3OS/c1-3-6(13(8)12)4-5(2)7(9,10)11/h3-4H,1-2H2/b6-4+.
What are the key properties of (3E)-5-(trifluoromethyl)hexa-1,3,5-triene-3-sulfinyl chloride?
(3E)-5-(trifluoromethyl)hexa-1,3,5-triene-3-sulfinyl chloride has a molecular weight of 230.64 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(trifluoromethyl)hexa-1,3,5-triene-3-sulfinyl chloride is sourced from PubChem (CID 144657251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).