2-tert-butylsulfanyl-6-(trifluoromethyl)benzenesulfonamide

C11H14F3NO2S2 — CID 23448646

IUPAC2-tert-butylsulfanyl-6-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)Sc1cccc(C(F)(F)F)c1S(N)(=O)=O
InChIInChI=1S/C11H14F3NO2S2/c1-10(2,3)18-8-6-4-5-7(11(12,13)14)9(8)19(15,16)17/h4-6H,1-3H3,(H2,15,16,17)
InChIKeyBBBQSGQMNKULRW-UHFFFAOYSA-N
MW313.37 g/mol
LogP3.24
Rot. Bonds2

About 2-tert-butylsulfanyl-6-(trifluoromethyl)benzenesulfonamide

2-tert-butylsulfanyl-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 23448646) has the molecular formula C11H14F3NO2S2 and a molecular weight of 313.37 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-6-(trifluoromethyl)benzenesulfonamide
PubChem CID23448646
Molecular FormulaC11H14F3NO2S2
Molecular Weight313.37 g/mol
Exact Mass313.04
IUPAC Name2-tert-butylsulfanyl-6-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)Sc1cccc(C(F)(F)F)c1S(N)(=O)=O
InChIInChI=1S/C11H14F3NO2S2/c1-10(2,3)18-8-6-4-5-7(11(12,13)14)9(8)19(15,16)17/h4-6H,1-3H3,(H2,15,16,17)
InChIKeyBBBQSGQMNKULRW-UHFFFAOYSA-N
XLogP3.24
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-tert-butylsulfanyl-6-(trifluoromethyl)benzenesulfonamide (CID 23448646) is 2-tert-butylsulfanyl-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-tert-butylsulfanyl-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-tert-butylsulfanyl-6-(trifluoromethyl)benzenesulfonamide is CC(C)(C)Sc1cccc(C(F)(F)F)c1S(N)(=O)=O.
What is the InChIKey of 2-tert-butylsulfanyl-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BBBQSGQMNKULRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S2/c1-10(2,3)18-8-6-4-5-7(11(12,13)14)9(8)19(15,16)17/h4-6H,1-3H3,(H2,15,16,17).
What are the key properties of 2-tert-butylsulfanyl-6-(trifluoromethyl)benzenesulfonamide?
2-tert-butylsulfanyl-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 313.37 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 23448646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).