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

C23H18Cl2F3NO3S — CID 174689389

IUPAC2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C23H18Cl2F3NO3S/c24-16-9-15(10-17(25)11-16)22(23(26,27)28)12-21(29-13-22)20-6-5-14(7-8-33(30,31)32)18-3-1-2-4-19(18)20/h1-6,9-11H,7-8,12-13H2,(H,30,31,32)
InChIKeyDGZYZSLTWHMFNZ-UHFFFAOYSA-N
MW516.37 g/mol
LogP6.27
Rot. Bonds5

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

2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]ethanesulfonic acid (PubChem CID 174689389) has the molecular formula C23H18Cl2F3NO3S and a molecular weight of 516.37 g/mol. Its IUPAC name is 2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]ethanesulfonic acid
PubChem CID174689389
Molecular FormulaC23H18Cl2F3NO3S
Molecular Weight516.37 g/mol
Exact Mass515.03
IUPAC Name2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C23H18Cl2F3NO3S/c24-16-9-15(10-17(25)11-16)22(23(26,27)28)12-21(29-13-22)20-6-5-14(7-8-33(30,31)32)18-3-1-2-4-19(18)20/h1-6,9-11H,7-8,12-13H2,(H,30,31,32)
InChIKeyDGZYZSLTWHMFNZ-UHFFFAOYSA-N
XLogP6.27
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.37
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

{4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]naphthalen-1-yl}methyl methanesulfonate
CID 58092094
3-(3,5-Dichlorophenyl)-5-(4-methylnaphthalen-1-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 123355766
3-(3,5-Dichlorophenyl)-5-naphthalen-1-yl-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 141320251
2-[4-[3-(3,5-Dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]-2-methylpropane-1-thiol
CID 145685579

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]ethanesulfonic acid (CID 174689389) is 2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]ethanesulfonic acid is O=S(=O)(O)CCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of 2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]ethanesulfonic acid?
The InChIKey is DGZYZSLTWHMFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3NO3S/c24-16-9-15(10-17(25)11-16)22(23(26,27)28)12-21(29-13-22)20-6-5-14(7-8-33(30,31)32)18-3-1-2-4-19(18)20/h1-6,9-11H,7-8,12-13H2,(H,30,31,32).
What are the key properties of 2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]ethanesulfonic acid?
2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]ethanesulfonic acid has a molecular weight of 516.37 g/mol, XLogP of 6.27, 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)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]ethanesulfonic acid is sourced from PubChem (CID 174689389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).