2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetic acid;2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

C32H29F3O8S — CID 143235463

IUPAC2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetic acid;2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCOc1ccc(-c2ccc(C(F)(F)F)cc2)c(CC(=O)O)c1.COc1ccc(-c2ccc(S(C)(=O)=O)cc2)c(CC(=O)O)c1
InChIInChI=1S/C16H13F3O3.C16H16O5S/c1-22-13-6-7-14(11(8-13)9-15(20)21)10-2-4-12(5-3-10)16(17,18)19;1-21-13-5-8-15(12(9-13)10-16(17)18)11-3-6-14(7-4-11)22(2,19)20/h2-8H,9H2,1H3,(H,20,21);3-9H,10H2,1-2H3,(H,17,18)
InChIKeyCJGMVIAQVDEQMH-UHFFFAOYSA-N
MW630.64 g/mol
LogP6.40
Rot. Bonds9

About 2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetic acid;2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetic acid;2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 143235463) has the molecular formula C32H29F3O8S and a molecular weight of 630.64 g/mol. Its IUPAC name is 2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetic acid;2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetic acid;2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID143235463
Molecular FormulaC32H29F3O8S
Molecular Weight630.64 g/mol
Exact Mass630.15
IUPAC Name2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetic acid;2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCOc1ccc(-c2ccc(C(F)(F)F)cc2)c(CC(=O)O)c1.COc1ccc(-c2ccc(S(C)(=O)=O)cc2)c(CC(=O)O)c1
InChIInChI=1S/C16H13F3O3.C16H16O5S/c1-22-13-6-7-14(11(8-13)9-15(20)21)10-2-4-12(5-3-10)16(17,18)19;1-21-13-5-8-15(12(9-13)10-16(17)18)11-3-6-14(7-4-11)22(2,19)20/h2-8H,9H2,1H3,(H,20,21);3-9H,10H2,1-2H3,(H,17,18)
InChIKeyCJGMVIAQVDEQMH-UHFFFAOYSA-N
XLogP6.40
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.64
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

{6-Fluoro-3-methyl-4-[4-(2-trifluoromethoxy-benzenesulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71712138
{6-Fluoro-3-methyl-4-[4-(4-trifluoromethoxy-benzenesulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71712137
5,5-difluoro-5-(phenylsulfonyl)pentyl (S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 163297782
3-{4-[3-(4'-Methanesulfonyl-5-trifluoromethyl-biphenyl-2-yloxy)-5-methyl-phenoxy]-2-methyl-phenyl}-propionic acid
CID 11478791
2-[3-[(4-methylsulfonylphenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]acetic Acid
CID 11597869
2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid
CID 15231719
2-[3-Methoxy-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylphenyl]acetic acid
CID 16059024
2-[3-Phenylmethoxy-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylphenyl]acetic acid
CID 16059025
2-[3-Propoxy-5-[3-[4-(trifluoromethyl)phenoxy]phenyl]sulfonylphenyl]acetic acid
CID 16059086
2-[3-Ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetic acid
CID 16059087
2-[3-Ethoxy-5-[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid
CID 16059090
2-[(3E)-5-fluoro-6-methoxy-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
CID 19356664

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetic acid;2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetic acid;2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 143235463) is 2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetic acid;2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetic acid;2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetic acid;2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is COc1ccc(-c2ccc(C(F)(F)F)cc2)c(CC(=O)O)c1.COc1ccc(-c2ccc(S(C)(=O)=O)cc2)c(CC(=O)O)c1.
What is the InChIKey of 2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetic acid;2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is CJGMVIAQVDEQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O3.C16H16O5S/c1-22-13-6-7-14(11(8-13)9-15(20)21)10-2-4-12(5-3-10)16(17,18)19;1-21-13-5-8-15(12(9-13)10-16(17)18)11-3-6-14(7-4-11)22(2,19)20/h2-8H,9H2,1H3,(H,20,21);3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of 2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetic acid;2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetic acid;2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 630.64 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-(4-methylsulfonylphenyl)phenyl]acetic acid;2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 143235463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).