3-[6-chloro-8-(2-methylsulfonylphenyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid

C20H16ClF3O5S — CID 174436733

IUPAC3-[6-chloro-8-(2-methylsulfonylphenyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid
SMILESCS(=O)(=O)c1ccccc1-c1cc(Cl)cc2c1OCC(C(CC(=O)O)C(F)(F)F)=C2
InChIInChI=1S/C20H16ClF3O5S/c1-30(27,28)17-5-3-2-4-14(17)15-8-13(21)7-11-6-12(10-29-19(11)15)16(9-18(25)26)20(22,23)24/h2-8,16H,9-10H2,1H3,(H,25,26)
InChIKeyAGXHWAGAGLPRKL-UHFFFAOYSA-N
MW460.86 g/mol
LogP4.84
Rot. Bonds5

About 3-[6-chloro-8-(2-methylsulfonylphenyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid

3-[6-chloro-8-(2-methylsulfonylphenyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid (PubChem CID 174436733) has the molecular formula C20H16ClF3O5S and a molecular weight of 460.86 g/mol. Its IUPAC name is 3-[6-chloro-8-(2-methylsulfonylphenyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[6-chloro-8-(2-methylsulfonylphenyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid
PubChem CID174436733
Molecular FormulaC20H16ClF3O5S
Molecular Weight460.86 g/mol
Exact Mass460.04
IUPAC Name3-[6-chloro-8-(2-methylsulfonylphenyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid
SMILESCS(=O)(=O)c1ccccc1-c1cc(Cl)cc2c1OCC(C(CC(=O)O)C(F)(F)F)=C2
InChIInChI=1S/C20H16ClF3O5S/c1-30(27,28)17-5-3-2-4-14(17)15-8-13(21)7-11-6-12(10-29-19(11)15)16(9-18(25)26)20(22,23)24/h2-8,16H,9-10H2,1H3,(H,25,26)
InChIKeyAGXHWAGAGLPRKL-UHFFFAOYSA-N
XLogP4.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.86
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-chloro-2H-chromen-3-yl)-4,4,4-trifluorobutanoic acid
CID 174375847
3-[6-(difluoromethyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid
CID 174366380
2-[2,5-bis(2-methylsulfonylphenyl)-3-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
CID 173253581
1,2-dichloro-4-(2-methylsulfonylphenyl)benzene
CID 57061474
3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 45461472
(2R)-6-chloro-8-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934510
5-(4-chlorophenyl)-4-(2-methylsulfonylphenyl)-2-phenyl-1,3-oxazole
CID 173207485
3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid
CID 65021359
N-(3,5-dichlorophenyl)-2-methylsulfonylbenzamide
CID 7565546
(3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid
CID 90150629
4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 66089774
4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid
CID 82534716

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-8-(2-methylsulfonylphenyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[6-chloro-8-(2-methylsulfonylphenyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid (CID 174436733) is 3-[6-chloro-8-(2-methylsulfonylphenyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[6-chloro-8-(2-methylsulfonylphenyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[6-chloro-8-(2-methylsulfonylphenyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid is CS(=O)(=O)c1ccccc1-c1cc(Cl)cc2c1OCC(C(CC(=O)O)C(F)(F)F)=C2.
What is the InChIKey of 3-[6-chloro-8-(2-methylsulfonylphenyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid?
The InChIKey is AGXHWAGAGLPRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3O5S/c1-30(27,28)17-5-3-2-4-14(17)15-8-13(21)7-11-6-12(10-29-19(11)15)16(9-18(25)26)20(22,23)24/h2-8,16H,9-10H2,1H3,(H,25,26).
What are the key properties of 3-[6-chloro-8-(2-methylsulfonylphenyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid?
3-[6-chloro-8-(2-methylsulfonylphenyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid has a molecular weight of 460.86 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-8-(2-methylsulfonylphenyl)-2H-chromen-3-yl]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 174436733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).