1-[2-(benzenesulfonyl)-1,2,2-trifluoroethyl]-4-methylbenzene

C15H13F3O2S — CID 14291997

IUPAC1-[2-(benzenesulfonyl)-1,2,2-trifluoroethyl]-4-methylbenzene
SMILESCc1ccc(C(F)C(F)(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H13F3O2S/c1-11-7-9-12(10-8-11)14(16)15(17,18)21(19,20)13-5-3-2-4-6-13/h2-10,14H,1H3
InChIKeyAXJPWVJCWOHGRU-UHFFFAOYSA-N
MW314.33 g/mol
LogP4.07
Rot. Bonds4

About 1-[2-(benzenesulfonyl)-1,2,2-trifluoroethyl]-4-methylbenzene

1-[2-(benzenesulfonyl)-1,2,2-trifluoroethyl]-4-methylbenzene (PubChem CID 14291997) has the molecular formula C15H13F3O2S and a molecular weight of 314.33 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)-1,2,2-trifluoroethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)-1,2,2-trifluoroethyl]-4-methylbenzene
PubChem CID14291997
Molecular FormulaC15H13F3O2S
Molecular Weight314.33 g/mol
Exact Mass314.06
IUPAC Name1-[2-(benzenesulfonyl)-1,2,2-trifluoroethyl]-4-methylbenzene
SMILESCc1ccc(C(F)C(F)(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H13F3O2S/c1-11-7-9-12(10-8-11)14(16)15(17,18)21(19,20)13-5-3-2-4-6-13/h2-10,14H,1H3
InChIKeyAXJPWVJCWOHGRU-UHFFFAOYSA-N
XLogP4.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)-1,2,2-trifluoroethyl]-4-methylbenzene?
The IUPAC name of 1-[2-(benzenesulfonyl)-1,2,2-trifluoroethyl]-4-methylbenzene (CID 14291997) is 1-[2-(benzenesulfonyl)-1,2,2-trifluoroethyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-(benzenesulfonyl)-1,2,2-trifluoroethyl]-4-methylbenzene?
The canonical SMILES for 1-[2-(benzenesulfonyl)-1,2,2-trifluoroethyl]-4-methylbenzene is Cc1ccc(C(F)C(F)(F)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)-1,2,2-trifluoroethyl]-4-methylbenzene?
The InChIKey is AXJPWVJCWOHGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O2S/c1-11-7-9-12(10-8-11)14(16)15(17,18)21(19,20)13-5-3-2-4-6-13/h2-10,14H,1H3.
What are the key properties of 1-[2-(benzenesulfonyl)-1,2,2-trifluoroethyl]-4-methylbenzene?
1-[2-(benzenesulfonyl)-1,2,2-trifluoroethyl]-4-methylbenzene has a molecular weight of 314.33 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)-1,2,2-trifluoroethyl]-4-methylbenzene is sourced from PubChem (CID 14291997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).