1-(3-methylbuta-1,3-dien-2-ylsulfonyl)-3,5-bis(trifluoromethyl)benzene

C13H10F6O2S — CID 132553792

IUPAC1-(3-methylbuta-1,3-dien-2-ylsulfonyl)-3,5-bis(trifluoromethyl)benzene
SMILESC=C(C)C(=C)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H10F6O2S/c1-7(2)8(3)22(20,21)11-5-9(12(14,15)16)4-10(6-11)13(17,18)19/h4-6H,1,3H2,2H3
InChIKeyUFBLGCWKYSZLSD-UHFFFAOYSA-N
MW344.28 g/mol
LogP4.59
Rot. Bonds3

About 1-(3-methylbuta-1,3-dien-2-ylsulfonyl)-3,5-bis(trifluoromethyl)benzene

1-(3-methylbuta-1,3-dien-2-ylsulfonyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 132553792) has the molecular formula C13H10F6O2S and a molecular weight of 344.28 g/mol. Its IUPAC name is 1-(3-methylbuta-1,3-dien-2-ylsulfonyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-methylbuta-1,3-dien-2-ylsulfonyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID132553792
Molecular FormulaC13H10F6O2S
Molecular Weight344.28 g/mol
Exact Mass344.03
IUPAC Name1-(3-methylbuta-1,3-dien-2-ylsulfonyl)-3,5-bis(trifluoromethyl)benzene
SMILESC=C(C)C(=C)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H10F6O2S/c1-7(2)8(3)22(20,21)11-5-9(12(14,15)16)4-10(6-11)13(17,18)19/h4-6H,1,3H2,2H3
InChIKeyUFBLGCWKYSZLSD-UHFFFAOYSA-N
XLogP4.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol
CID 171100231
1-[3,5-bis(trifluoromethyl)phenyl]ethenyl acetate
CID 131847273
1-(1-fluoroethylsulfonyl)-3,5-bis(trifluoromethyl)benzene
CID 146412406
3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzenesulfonamide
CID 143940241
1,3-bis(trifluoromethyl)-5-(trifluoromethylsulfonylmethylsulfonyl)benzene
CID 10574320
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonohydrazide
CID 172578620
1-(3-methylbut-3-en-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 142096836
N-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2804037
2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 79190473
1-(3-fluoroprop-1-en-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 154323522
N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2465067

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbuta-1,3-dien-2-ylsulfonyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(3-methylbuta-1,3-dien-2-ylsulfonyl)-3,5-bis(trifluoromethyl)benzene (CID 132553792) is 1-(3-methylbuta-1,3-dien-2-ylsulfonyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-methylbuta-1,3-dien-2-ylsulfonyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-methylbuta-1,3-dien-2-ylsulfonyl)-3,5-bis(trifluoromethyl)benzene is C=C(C)C(=C)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(3-methylbuta-1,3-dien-2-ylsulfonyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is UFBLGCWKYSZLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6O2S/c1-7(2)8(3)22(20,21)11-5-9(12(14,15)16)4-10(6-11)13(17,18)19/h4-6H,1,3H2,2H3.
What are the key properties of 1-(3-methylbuta-1,3-dien-2-ylsulfonyl)-3,5-bis(trifluoromethyl)benzene?
1-(3-methylbuta-1,3-dien-2-ylsulfonyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 344.28 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbuta-1,3-dien-2-ylsulfonyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 132553792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).