2-[4-methoxy-2-(methylsulfinylmethyl)-3-phenyl-6-(trifluoromethyl)phenyl]acetic acid

C18H17F3O4S — CID 87560501

IUPAC2-[4-methoxy-2-(methylsulfinylmethyl)-3-phenyl-6-(trifluoromethyl)phenyl]acetic acid
SMILESCOc1cc(C(F)(F)F)c(CC(=O)O)c(CS(C)=O)c1-c1ccccc1
InChIInChI=1S/C18H17F3O4S/c1-25-15-9-14(18(19,20)21)12(8-16(22)23)13(10-26(2)24)17(15)11-6-4-3-5-7-11/h3-7,9H,8,10H2,1-2H3,(H,22,23)
InChIKeyZIPHUBDXUQVREO-UHFFFAOYSA-N
MW386.39 g/mol
LogP3.89
Rot. Bonds6

About 2-[4-methoxy-2-(methylsulfinylmethyl)-3-phenyl-6-(trifluoromethyl)phenyl]acetic acid

2-[4-methoxy-2-(methylsulfinylmethyl)-3-phenyl-6-(trifluoromethyl)phenyl]acetic acid (PubChem CID 87560501) has the molecular formula C18H17F3O4S and a molecular weight of 386.39 g/mol. Its IUPAC name is 2-[4-methoxy-2-(methylsulfinylmethyl)-3-phenyl-6-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-2-(methylsulfinylmethyl)-3-phenyl-6-(trifluoromethyl)phenyl]acetic acid
PubChem CID87560501
Molecular FormulaC18H17F3O4S
Molecular Weight386.39 g/mol
Exact Mass386.08
IUPAC Name2-[4-methoxy-2-(methylsulfinylmethyl)-3-phenyl-6-(trifluoromethyl)phenyl]acetic acid
SMILESCOc1cc(C(F)(F)F)c(CC(=O)O)c(CS(C)=O)c1-c1ccccc1
InChIInChI=1S/C18H17F3O4S/c1-25-15-9-14(18(19,20)21)12(8-16(22)23)13(10-26(2)24)17(15)11-6-4-3-5-7-11/h3-7,9H,8,10H2,1-2H3,(H,22,23)
InChIKeyZIPHUBDXUQVREO-UHFFFAOYSA-N
XLogP3.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-6-(2-hydroxypropan-2-yl)-4-methoxy-3-phenylphenyl]acetic acid
CID 174736775
2-(2-ethyl-6-methoxy-4-phenylphenyl)acetic acid
CID 66707549
2-[3-[2-benzylsulfinyl-3-methyl-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 67432248
2-(2-methoxy-4-phenylphenyl)acetic acid
CID 23503476
2-[3-methoxy-5-[3-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 134627169
2-[5-methoxy-6-(trifluoromethoxy)-3-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134679126
2-(2,5-dimethoxy-4-phenylphenyl)acetic acid
CID 4270797
[4-methoxy-3-phenyl-2-(trifluoromethyl)phenyl]methanol
CID 91500100
2-[7-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 84641801
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
2-[6-(difluoromethyl)-3-methoxy-5-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118826511
2-[3-[4-methoxy-3-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]phenyl]phenyl]acetic acid
CID 68634480

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-2-(methylsulfinylmethyl)-3-phenyl-6-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-methoxy-2-(methylsulfinylmethyl)-3-phenyl-6-(trifluoromethyl)phenyl]acetic acid (CID 87560501) is 2-[4-methoxy-2-(methylsulfinylmethyl)-3-phenyl-6-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-2-(methylsulfinylmethyl)-3-phenyl-6-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-methoxy-2-(methylsulfinylmethyl)-3-phenyl-6-(trifluoromethyl)phenyl]acetic acid is COc1cc(C(F)(F)F)c(CC(=O)O)c(CS(C)=O)c1-c1ccccc1.
What is the InChIKey of 2-[4-methoxy-2-(methylsulfinylmethyl)-3-phenyl-6-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is ZIPHUBDXUQVREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O4S/c1-25-15-9-14(18(19,20)21)12(8-16(22)23)13(10-26(2)24)17(15)11-6-4-3-5-7-11/h3-7,9H,8,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-methoxy-2-(methylsulfinylmethyl)-3-phenyl-6-(trifluoromethyl)phenyl]acetic acid?
2-[4-methoxy-2-(methylsulfinylmethyl)-3-phenyl-6-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 386.39 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-2-(methylsulfinylmethyl)-3-phenyl-6-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 87560501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).