2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfinyl-5-(trifluoromethyl)-1H-pyrrole

C17H10Cl2F3NOS — CID 18969590

IUPAC2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfinyl-5-(trifluoromethyl)-1H-pyrrole
SMILESO=S(c1ccc(Cl)cc1)c1cc(C(F)(F)F)[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H10Cl2F3NOS/c18-11-3-1-10(2-4-11)16-14(9-15(23-16)17(20,21)22)25(24)13-7-5-12(19)6-8-13/h1-9,23H
InChIKeyVBKICGAGJGZGQF-UHFFFAOYSA-N
MW404.24 g/mol
LogP6.17
Rot. Bonds3

About 2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfinyl-5-(trifluoromethyl)-1H-pyrrole

2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfinyl-5-(trifluoromethyl)-1H-pyrrole (PubChem CID 18969590) has the molecular formula C17H10Cl2F3NOS and a molecular weight of 404.24 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfinyl-5-(trifluoromethyl)-1H-pyrrole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfinyl-5-(trifluoromethyl)-1H-pyrrole
PubChem CID18969590
Molecular FormulaC17H10Cl2F3NOS
Molecular Weight404.24 g/mol
Exact Mass402.98
IUPAC Name2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfinyl-5-(trifluoromethyl)-1H-pyrrole
SMILESO=S(c1ccc(Cl)cc1)c1cc(C(F)(F)F)[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H10Cl2F3NOS/c18-11-3-1-10(2-4-11)16-14(9-15(23-16)17(20,21)22)25(24)13-7-5-12(19)6-8-13/h1-9,23H
InChIKeyVBKICGAGJGZGQF-UHFFFAOYSA-N
XLogP6.17
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.24
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfinyl-5-(trifluoromethyl)-1H-pyrrole?
The IUPAC name of 2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfinyl-5-(trifluoromethyl)-1H-pyrrole (CID 18969590) is 2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfinyl-5-(trifluoromethyl)-1H-pyrrole.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfinyl-5-(trifluoromethyl)-1H-pyrrole?
The canonical SMILES for 2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfinyl-5-(trifluoromethyl)-1H-pyrrole is O=S(c1ccc(Cl)cc1)c1cc(C(F)(F)F)[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfinyl-5-(trifluoromethyl)-1H-pyrrole?
The InChIKey is VBKICGAGJGZGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3NOS/c18-11-3-1-10(2-4-11)16-14(9-15(23-16)17(20,21)22)25(24)13-7-5-12(19)6-8-13/h1-9,23H.
What are the key properties of 2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfinyl-5-(trifluoromethyl)-1H-pyrrole?
2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfinyl-5-(trifluoromethyl)-1H-pyrrole has a molecular weight of 404.24 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfinyl-5-(trifluoromethyl)-1H-pyrrole is sourced from PubChem (CID 18969590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).