2-methyl-5-[1-[4-(trifluoromethyl)phenyl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]sulfonylbenzoic acid

C32H26F6O5S — CID 87913781

IUPAC2-methyl-5-[1-[4-(trifluoromethyl)phenyl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]sulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)C(Cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)Cc2ccc(C(F)(F)F)cc2)cc1C(=O)O
InChIInChI=1S/C32H26F6O5S/c1-20-2-15-27(18-29(20)30(39)40)44(41,42)28(16-21-3-9-24(10-4-21)31(33,34)35)17-22-7-13-26(14-8-22)43-19-23-5-11-25(12-6-23)32(36,37)38/h2-15,18,28H,16-17,19H2,1H3,(H,39,40)
InChIKeyXXQUCUCPLGYAGV-UHFFFAOYSA-N
MW636.61 g/mol
LogP7.94
Rot. Bonds10

About 2-methyl-5-[1-[4-(trifluoromethyl)phenyl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]sulfonylbenzoic acid

2-methyl-5-[1-[4-(trifluoromethyl)phenyl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]sulfonylbenzoic acid (PubChem CID 87913781) has the molecular formula C32H26F6O5S and a molecular weight of 636.61 g/mol. Its IUPAC name is 2-methyl-5-[1-[4-(trifluoromethyl)phenyl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-methyl-5-[1-[4-(trifluoromethyl)phenyl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]sulfonylbenzoic acid
PubChem CID87913781
Molecular FormulaC32H26F6O5S
Molecular Weight636.61 g/mol
Exact Mass636.14
IUPAC Name2-methyl-5-[1-[4-(trifluoromethyl)phenyl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]sulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)C(Cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)Cc2ccc(C(F)(F)F)cc2)cc1C(=O)O
InChIInChI=1S/C32H26F6O5S/c1-20-2-15-27(18-29(20)30(39)40)44(41,42)28(16-21-3-9-24(10-4-21)31(33,34)35)17-22-7-13-26(14-8-22)43-19-23-5-11-25(12-6-23)32(36,37)38/h2-15,18,28H,16-17,19H2,1H3,(H,39,40)
InChIKeyXXQUCUCPLGYAGV-UHFFFAOYSA-N
XLogP7.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.61
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117220530
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
5-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfamoyl]-2-methylbenzoic acid
CID 58937182
3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoic acid
CID 146593712
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
1-hydroxy-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid
CID 13340075
2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanamide
CID 66578110
1-tert-butyl-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]benzene
CID 69208043
2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid
CID 117221220
7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175482125
propan-2-yl 3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoate
CID 146593714
N-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 166627714

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-[4-(trifluoromethyl)phenyl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]sulfonylbenzoic acid?
The IUPAC name of 2-methyl-5-[1-[4-(trifluoromethyl)phenyl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]sulfonylbenzoic acid (CID 87913781) is 2-methyl-5-[1-[4-(trifluoromethyl)phenyl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-methyl-5-[1-[4-(trifluoromethyl)phenyl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-methyl-5-[1-[4-(trifluoromethyl)phenyl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]sulfonylbenzoic acid is Cc1ccc(S(=O)(=O)C(Cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)Cc2ccc(C(F)(F)F)cc2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[1-[4-(trifluoromethyl)phenyl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]sulfonylbenzoic acid?
The InChIKey is XXQUCUCPLGYAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F6O5S/c1-20-2-15-27(18-29(20)30(39)40)44(41,42)28(16-21-3-9-24(10-4-21)31(33,34)35)17-22-7-13-26(14-8-22)43-19-23-5-11-25(12-6-23)32(36,37)38/h2-15,18,28H,16-17,19H2,1H3,(H,39,40).
What are the key properties of 2-methyl-5-[1-[4-(trifluoromethyl)phenyl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]sulfonylbenzoic acid?
2-methyl-5-[1-[4-(trifluoromethyl)phenyl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]sulfonylbenzoic acid has a molecular weight of 636.61 g/mol, XLogP of 7.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-[4-(trifluoromethyl)phenyl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]sulfonylbenzoic acid is sourced from PubChem (CID 87913781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).