1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(methylsulfonylmethyl)pyrrole-2,5-diol

C13H11ClF3NO4S — CID 54187661

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(methylsulfonylmethyl)pyrrole-2,5-diol
SMILESCS(=O)(=O)Cc1cc(O)n(-c2cc(C(F)(F)F)ccc2Cl)c1O
InChIInChI=1S/C13H11ClF3NO4S/c1-23(21,22)6-7-4-11(19)18(12(7)20)10-5-8(13(15,16)17)2-3-9(10)14/h2-5,19-20H,6H2,1H3
InChIKeyPGFMSPBEUKBJOM-UHFFFAOYSA-N
MW369.75 g/mol
LogP3.11
Rot. Bonds3

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(methylsulfonylmethyl)pyrrole-2,5-diol

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(methylsulfonylmethyl)pyrrole-2,5-diol (PubChem CID 54187661) has the molecular formula C13H11ClF3NO4S and a molecular weight of 369.75 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(methylsulfonylmethyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(methylsulfonylmethyl)pyrrole-2,5-diol
PubChem CID54187661
Molecular FormulaC13H11ClF3NO4S
Molecular Weight369.75 g/mol
Exact Mass369.00
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(methylsulfonylmethyl)pyrrole-2,5-diol
SMILESCS(=O)(=O)Cc1cc(O)n(-c2cc(C(F)(F)F)ccc2Cl)c1O
InChIInChI=1S/C13H11ClF3NO4S/c1-23(21,22)6-7-4-11(19)18(12(7)20)10-5-8(13(15,16)17)2-3-9(10)14/h2-5,19-20H,6H2,1H3
InChIKeyPGFMSPBEUKBJOM-UHFFFAOYSA-N
XLogP3.11
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.75
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(methylsulfonylmethyl)pyrrole-2,5-diol?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(methylsulfonylmethyl)pyrrole-2,5-diol (CID 54187661) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(methylsulfonylmethyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(methylsulfonylmethyl)pyrrole-2,5-diol?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(methylsulfonylmethyl)pyrrole-2,5-diol is CS(=O)(=O)Cc1cc(O)n(-c2cc(C(F)(F)F)ccc2Cl)c1O.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(methylsulfonylmethyl)pyrrole-2,5-diol?
The InChIKey is PGFMSPBEUKBJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO4S/c1-23(21,22)6-7-4-11(19)18(12(7)20)10-5-8(13(15,16)17)2-3-9(10)14/h2-5,19-20H,6H2,1H3.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(methylsulfonylmethyl)pyrrole-2,5-diol?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(methylsulfonylmethyl)pyrrole-2,5-diol has a molecular weight of 369.75 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(methylsulfonylmethyl)pyrrole-2,5-diol is sourced from PubChem (CID 54187661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).