[(2S)-2-thiophen-2-ylsulfonyl-2-[2-(trifluoromethyl)phenyl]ethyl]azanium

C13H13F3NO2S2+ — CID 9167962

IUPAC[(2S)-2-thiophen-2-ylsulfonyl-2-[2-(trifluoromethyl)phenyl]ethyl]azanium
SMILES[NH3+]C[C@H](c1ccccc1C(F)(F)F)S(=O)(=O)c1cccs1
InChIInChI=1S/C13H12F3NO2S2/c14-13(15,16)10-5-2-1-4-9(10)11(8-17)21(18,19)12-6-3-7-20-12/h1-7,11H,8,17H2/p+1/t11-/m1/s1
InChIKeyJHJQRQKLKITNSW-LLVKDONJSA-O
MW336.38 g/mol
LogP2.52
Rot. Bonds4

About [(2S)-2-thiophen-2-ylsulfonyl-2-[2-(trifluoromethyl)phenyl]ethyl]azanium

[(2S)-2-thiophen-2-ylsulfonyl-2-[2-(trifluoromethyl)phenyl]ethyl]azanium (PubChem CID 9167962) has the molecular formula C13H13F3NO2S2+ and a molecular weight of 336.38 g/mol. Its IUPAC name is [(2S)-2-thiophen-2-ylsulfonyl-2-[2-(trifluoromethyl)phenyl]ethyl]azanium.

Molecular Properties

Compound Name[(2S)-2-thiophen-2-ylsulfonyl-2-[2-(trifluoromethyl)phenyl]ethyl]azanium
PubChem CID9167962
Molecular FormulaC13H13F3NO2S2+
Molecular Weight336.38 g/mol
Exact Mass336.03
IUPAC Name[(2S)-2-thiophen-2-ylsulfonyl-2-[2-(trifluoromethyl)phenyl]ethyl]azanium
SMILES[NH3+]C[C@H](c1ccccc1C(F)(F)F)S(=O)(=O)c1cccs1
InChIInChI=1S/C13H12F3NO2S2/c14-13(15,16)10-5-2-1-4-9(10)11(8-17)21(18,19)12-6-3-7-20-12/h1-7,11H,8,17H2/p+1/t11-/m1/s1
InChIKeyJHJQRQKLKITNSW-LLVKDONJSA-O
XLogP2.52
TPSA61.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-(benzenesulfonyl)-2-[2-(trifluoromethyl)phenyl]ethyl]azanium
CID 9167976
2-[chloro-[2-(trifluoromethyl)phenyl]methyl]thiophene
CID 61084544
2-(difluoromethylsulfonyl)thiophene
CID 82076235
(2R)-2-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]ethanamine
CID 9168030
2-thiophen-2-yl-2-thiophen-2-ylsulfonylethanamine;hydrochloride
CID 20982714
2-propan-2-ylsulfonylthiophene
CID 22953694
N-[(2S)-2-(furan-2-yl)-2-thiophen-2-ylsulfonylethyl]-4-phenylbenzenesulfonamide
CID 41193256
3-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 18175399
[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]azanium
CID 9079080
1-[bis[2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzene
CID 173071472
3-thiophen-2-ylsulfonylbutan-2-amine
CID 64645795
hydroxy-[2-(trifluoromethyl)phenyl]methanesulfonic acid
CID 103574093

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-thiophen-2-ylsulfonyl-2-[2-(trifluoromethyl)phenyl]ethyl]azanium?
The IUPAC name of [(2S)-2-thiophen-2-ylsulfonyl-2-[2-(trifluoromethyl)phenyl]ethyl]azanium (CID 9167962) is [(2S)-2-thiophen-2-ylsulfonyl-2-[2-(trifluoromethyl)phenyl]ethyl]azanium.
What is the SMILES notation for [(2S)-2-thiophen-2-ylsulfonyl-2-[2-(trifluoromethyl)phenyl]ethyl]azanium?
The canonical SMILES for [(2S)-2-thiophen-2-ylsulfonyl-2-[2-(trifluoromethyl)phenyl]ethyl]azanium is [NH3+]C[C@H](c1ccccc1C(F)(F)F)S(=O)(=O)c1cccs1.
What is the InChIKey of [(2S)-2-thiophen-2-ylsulfonyl-2-[2-(trifluoromethyl)phenyl]ethyl]azanium?
The InChIKey is JHJQRQKLKITNSW-LLVKDONJSA-O. The full InChI is InChI=1S/C13H12F3NO2S2/c14-13(15,16)10-5-2-1-4-9(10)11(8-17)21(18,19)12-6-3-7-20-12/h1-7,11H,8,17H2/p+1/t11-/m1/s1.
What are the key properties of [(2S)-2-thiophen-2-ylsulfonyl-2-[2-(trifluoromethyl)phenyl]ethyl]azanium?
[(2S)-2-thiophen-2-ylsulfonyl-2-[2-(trifluoromethyl)phenyl]ethyl]azanium has a molecular weight of 336.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-thiophen-2-ylsulfonyl-2-[2-(trifluoromethyl)phenyl]ethyl]azanium is sourced from PubChem (CID 9167962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).