2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylic acid

C12H11F3O4S — CID 67047404

IUPAC2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC1(c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1C(=O)O
InChIInChI=1S/C12H11F3O4S/c1-11(6-9(11)10(16)17)7-2-4-8(5-3-7)20(18,19)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,17)
InChIKeyPDFDCGZULLTROJ-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.34
Rot. Bonds3

About 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylic acid

2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 67047404) has the molecular formula C12H11F3O4S and a molecular weight of 308.28 g/mol. Its IUPAC name is 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID67047404
Molecular FormulaC12H11F3O4S
Molecular Weight308.28 g/mol
Exact Mass308.03
IUPAC Name2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC1(c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1C(=O)O
InChIInChI=1S/C12H11F3O4S/c1-11(6-9(11)10(16)17)7-2-4-8(5-3-7)20(18,19)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,17)
InChIKeyPDFDCGZULLTROJ-UHFFFAOYSA-N
XLogP2.34
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Mesylphenylacetic acid
CID 572345
3-[4-(Methylsulfonyl)phenyl]propanoic acid
CID 2736960
4-(Trifluoromethylsulfony)phenylacetic acid
CID 40427164
8-(4-Sulfophenyl)nonanoic acid
CID 102066155
2-(4-Cyclopropylmethanesulfonylphenyl)acetic acid
CID 43560569
2-(4-Methanesulfonylphenyl)propanoic acid
CID 61238468
1-[4-(Methylsulfonyl)phenyl]-cyclopropanecarboxylic acid
CID 82497150
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
C4-Sulfophenyl alkyl carboxylic acid
CID 14921173
C4-Sulfophenyl alkyl dicarboxylic acid
CID 101147798
C5-Sulfophenyl alkyl carboxylic acid
CID 101864425
C6-Sulfophenyl alkyl carboxylic acid
CID 102210351

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylic acid (CID 67047404) is 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylic acid is CC1(c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1C(=O)O.
What is the InChIKey of 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is PDFDCGZULLTROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4S/c1-11(6-9(11)10(16)17)7-2-4-8(5-3-7)20(18,19)12(13,14)15/h2-5,9H,6H2,1H3,(H,16,17).
What are the key properties of 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylic acid?
2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 308.28 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(trifluoromethylsulfonyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67047404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).