2-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid

C16H13F3O5S — CID 54580765

IUPAC2-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1
InChIInChI=1S/C16H13F3O5S/c1-25(22,23)12-5-2-10(3-6-12)13-8-11(16(17,18)19)4-7-14(13)24-9-15(20)21/h2-8H,9H2,1H3,(H,20,21)
InChIKeyVMUQWDZAQHHYDS-UHFFFAOYSA-N
MW374.34 g/mol
LogP3.24
Rot. Bonds5

About 2-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 54580765) has the molecular formula C16H13F3O5S and a molecular weight of 374.34 g/mol. Its IUPAC name is 2-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID54580765
Molecular FormulaC16H13F3O5S
Molecular Weight374.34 g/mol
Exact Mass374.04
IUPAC Name2-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1
InChIInChI=1S/C16H13F3O5S/c1-25(22,23)12-5-2-10(3-6-12)13-8-11(16(17,18)19)4-7-14(13)24-9-15(20)21/h2-8H,9H2,1H3,(H,20,21)
InChIKeyVMUQWDZAQHHYDS-UHFFFAOYSA-N
XLogP3.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Seladelpar
CID 11236126
2-[4-({3,3-Difluoro-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl}sulfanyl)-2-methylphenoxy]acetic acid
CID 11282309
2-[2-Methyl-4-({3-methyl-2-[4-(trifluoromethyl)phenoxymethyl]but-2-en-1-yl}sulfanyl)phenoxy]acetic acid
CID 11293589
2-{2-Methyl-4-[({1-[4-(trifluoromethyl)phenoxymethyl]cyclopropyl}methyl)sulfanyl]phenoxy}acetic acid
CID 11339310
2-(2-methyl-4-{[(2E)-3-phenyl-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl]sulfanyl}phenoxy)acetic acid
CID 11352276
2-[4-({2,2-Difluoro-3-[4-(trifluoromethyl)phenoxy]propyl}sulfanyl)-2-methylphenoxy]acetic acid
CID 11373952
2-[2-Methyl-4-({2-propyl-2-[4-(trifluoromethyl)phenoxymethyl]pentyl}sulfanyl)phenoxy]acetic acid
CID 11397569
2-(2-Methyl-4-{[2-({[4-(trifluoromethyl)phenyl]sulfanyl}methyl)prop-2-en-1-yl]sulfanyl}phenoxy)acetic acid
CID 11441763
2-[2-Methyl-4-({2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl}sulfanyl)phenoxy]acetic acid
CID 11486733
2-(2-Methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 11418941
(R)-2-(2-methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 16726113
2-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 53359023

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (CID 54580765) is 2-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is VMUQWDZAQHHYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O5S/c1-25(22,23)12-5-2-10(3-6-12)13-8-11(16(17,18)19)4-7-14(13)24-9-15(20)21/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 2-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 374.34 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 54580765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).