1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanylpyrrole-2,5-diol

C12H10F3NO3S — CID 123962628

IUPAC1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanylpyrrole-2,5-diol
SMILESOc1ccc(O)n1Sc1ccc(C(O)C(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO3S/c13-12(14,15)11(19)7-1-3-8(4-2-7)20-16-9(17)5-6-10(16)18/h1-6,11,17-19H
InChIKeyANPGAZFATKZEKR-UHFFFAOYSA-N
MW305.28 g/mol
LogP3.05
Rot. Bonds3

About 1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanylpyrrole-2,5-diol

1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanylpyrrole-2,5-diol (PubChem CID 123962628) has the molecular formula C12H10F3NO3S and a molecular weight of 305.28 g/mol. Its IUPAC name is 1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanylpyrrole-2,5-diol
PubChem CID123962628
Molecular FormulaC12H10F3NO3S
Molecular Weight305.28 g/mol
Exact Mass305.03
IUPAC Name1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanylpyrrole-2,5-diol
SMILESOc1ccc(O)n1Sc1ccc(C(O)C(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO3S/c13-12(14,15)11(19)7-1-3-8(4-2-7)20-16-9(17)5-6-10(16)18/h1-6,11,17-19H
InChIKeyANPGAZFATKZEKR-UHFFFAOYSA-N
XLogP3.05
TPSA65.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanylpyrrole-2,5-diol?
The IUPAC name of 1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanylpyrrole-2,5-diol (CID 123962628) is 1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanylpyrrole-2,5-diol.
What is the SMILES notation for 1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanylpyrrole-2,5-diol?
The canonical SMILES for 1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanylpyrrole-2,5-diol is Oc1ccc(O)n1Sc1ccc(C(O)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanylpyrrole-2,5-diol?
The InChIKey is ANPGAZFATKZEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3S/c13-12(14,15)11(19)7-1-3-8(4-2-7)20-16-9(17)5-6-10(16)18/h1-6,11,17-19H.
What are the key properties of 1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanylpyrrole-2,5-diol?
1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanylpyrrole-2,5-diol has a molecular weight of 305.28 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanylpyrrole-2,5-diol is sourced from PubChem (CID 123962628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).