(2S)-2-[2-(trifluoromethylsulfonylmethyl)phenyl]propanoic acid

C11H11F3O4S — CID 141071560

IUPAC(2S)-2-[2-(trifluoromethylsulfonylmethyl)phenyl]propanoic acid
SMILESC[C@H](C(=O)O)c1ccccc1CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O4S/c1-7(10(15)16)9-5-3-2-4-8(9)6-19(17,18)11(12,13)14/h2-5,7H,6H2,1H3,(H,15,16)/t7-/m0/s1
InChIKeyMFKKLFWAULQAKG-ZETCQYMHSA-N
MW296.27 g/mol
LogP2.31
Rot. Bonds4

About (2S)-2-[2-(trifluoromethylsulfonylmethyl)phenyl]propanoic acid

(2S)-2-[2-(trifluoromethylsulfonylmethyl)phenyl]propanoic acid (PubChem CID 141071560) has the molecular formula C11H11F3O4S and a molecular weight of 296.27 g/mol. Its IUPAC name is (2S)-2-[2-(trifluoromethylsulfonylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(trifluoromethylsulfonylmethyl)phenyl]propanoic acid
PubChem CID141071560
Molecular FormulaC11H11F3O4S
Molecular Weight296.27 g/mol
Exact Mass296.03
IUPAC Name(2S)-2-[2-(trifluoromethylsulfonylmethyl)phenyl]propanoic acid
SMILESC[C@H](C(=O)O)c1ccccc1CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O4S/c1-7(10(15)16)9-5-3-2-4-8(9)6-19(17,18)11(12,13)14/h2-5,7H,6H2,1H3,(H,15,16)/t7-/m0/s1
InChIKeyMFKKLFWAULQAKG-ZETCQYMHSA-N
XLogP2.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

RU79256
CID 447536
alpha-Sulfophenylacetic acid
CID 413605
4-Mesylphenylacetic acid
CID 572345
2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
CID 30545073
2-(4-(Ethanesulfonyl)phenyl)acetic acid
CID 4329829
2-(2-(Trifluoromethyl)phenyl)propanoic acid
CID 53446433
4-(Trifluoromethylsulfony)phenylacetic acid
CID 40427164
Dibenzo(c,e)thiepin-5,7-dicarboxylic acid, 5,7-dihydro-, 6,6-dioxide
CID 3066353
3-(Methylsulfonyl)phenylacetic acid
CID 2761035
2-(2-Methanesulfonylphenyl)acetic acid
CID 13689658
2-(4-Methanesulfonylphenyl)propanoic acid
CID 61238468
3-Methanesulfonyl-2-phenylpropanoic acid
CID 64560570

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(trifluoromethylsulfonylmethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[2-(trifluoromethylsulfonylmethyl)phenyl]propanoic acid (CID 141071560) is (2S)-2-[2-(trifluoromethylsulfonylmethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[2-(trifluoromethylsulfonylmethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[2-(trifluoromethylsulfonylmethyl)phenyl]propanoic acid is C[C@H](C(=O)O)c1ccccc1CS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2S)-2-[2-(trifluoromethylsulfonylmethyl)phenyl]propanoic acid?
The InChIKey is MFKKLFWAULQAKG-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11F3O4S/c1-7(10(15)16)9-5-3-2-4-8(9)6-19(17,18)11(12,13)14/h2-5,7H,6H2,1H3,(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-[2-(trifluoromethylsulfonylmethyl)phenyl]propanoic acid?
(2S)-2-[2-(trifluoromethylsulfonylmethyl)phenyl]propanoic acid has a molecular weight of 296.27 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(trifluoromethylsulfonylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 141071560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).