1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzene

C10H9F3O2S — CID 70231762

IUPAC1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)/C=C/C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O2S/c1-8-2-4-9(5-3-8)16(14,15)7-6-10(11,12)13/h2-7H,1H3/b7-6+
InChIKeyMTONPFVTUDUPLV-VOTSOKGWSA-N
MW250.24 g/mol
LogP2.84
Rot. Bonds2

About 1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzene

1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzene (PubChem CID 70231762) has the molecular formula C10H9F3O2S and a molecular weight of 250.24 g/mol. Its IUPAC name is 1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzene
PubChem CID70231762
Molecular FormulaC10H9F3O2S
Molecular Weight250.24 g/mol
Exact Mass250.03
IUPAC Name1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)/C=C/C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O2S/c1-8-2-4-9(5-3-8)16(14,15)7-6-10(11,12)13/h2-7H,1H3/b7-6+
InChIKeyMTONPFVTUDUPLV-VOTSOKGWSA-N
XLogP2.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzene (CID 70231762) is 1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzene is Cc1ccc(S(=O)(=O)/C=C/C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzene?
The InChIKey is MTONPFVTUDUPLV-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H9F3O2S/c1-8-2-4-9(5-3-8)16(14,15)7-6-10(11,12)13/h2-7H,1H3/b7-6+.
What are the key properties of 1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzene?
1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzene has a molecular weight of 250.24 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-3,3,3-trifluoroprop-1-enyl]sulfonylbenzene is sourced from PubChem (CID 70231762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).