2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethanesulfonic acid

C19H18Cl2F3NO3S — CID 87122893

IUPAC2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethanesulfonic acid
SMILESO=S(=O)(O)CCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H18Cl2F3NO3S/c20-15-9-14(10-16(21)11-15)18(19(22,23)24)6-7-25(12-18)17-3-1-13(2-4-17)5-8-29(26,27)28/h1-4,9-11H,5-8,12H2,(H,26,27,28)
InChIKeyGCJJVHVWHUXXCB-UHFFFAOYSA-N
MW468.32 g/mol
LogP5.13
Rot. Bonds5

About 2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethanesulfonic acid

2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethanesulfonic acid (PubChem CID 87122893) has the molecular formula C19H18Cl2F3NO3S and a molecular weight of 468.32 g/mol. Its IUPAC name is 2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethanesulfonic acid
PubChem CID87122893
Molecular FormulaC19H18Cl2F3NO3S
Molecular Weight468.32 g/mol
Exact Mass467.03
IUPAC Name2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethanesulfonic acid
SMILESO=S(=O)(O)CCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H18Cl2F3NO3S/c20-15-9-14(10-16(21)11-15)18(19(22,23)24)6-7-25(12-18)17-3-1-13(2-4-17)5-8-29(26,27)28/h1-4,9-11H,5-8,12H2,(H,26,27,28)
InChIKeyGCJJVHVWHUXXCB-UHFFFAOYSA-N
XLogP5.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.32
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzonitrile
CID 58218898
CID 88576932
CID 88576932
N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]-N-methylacetamide
CID 58218888
2-chloro-N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]acetamide
CID 45376023
N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 87158529
2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 25100397
1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-(2,2,2-trifluoroethyl)urea
CID 56952790
1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-methylurea
CID 56952789
3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]propane-1-sulfonic acid
CID 175393493
3-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
CID 151553471
2-chloro-6-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-methylpyridine
CID 25100545
butyl-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]carbamic acid
CID 174738871

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethanesulfonic acid?
The IUPAC name of 2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethanesulfonic acid (CID 87122893) is 2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethanesulfonic acid?
The canonical SMILES for 2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethanesulfonic acid is O=S(=O)(O)CCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethanesulfonic acid?
The InChIKey is GCJJVHVWHUXXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F3NO3S/c20-15-9-14(10-16(21)11-15)18(19(22,23)24)6-7-25(12-18)17-3-1-13(2-4-17)5-8-29(26,27)28/h1-4,9-11H,5-8,12H2,(H,26,27,28).
What are the key properties of 2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethanesulfonic acid?
2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethanesulfonic acid has a molecular weight of 468.32 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethanesulfonic acid is sourced from PubChem (CID 87122893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).