2-[2-fluoro-5-(1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]sulfonylethanol

C12H14FNO3S — CID 141054394

IUPAC2-[2-fluoro-5-(1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]sulfonylethanol
SMILESO=S(=O)(CCO)C1=C(F)CCC(c2ccc[nH]2)=C1
InChIInChI=1S/C12H14FNO3S/c13-10-4-3-9(11-2-1-5-14-11)8-12(10)18(16,17)7-6-15/h1-2,5,8,14-15H,3-4,6-7H2
InChIKeyGGUSBKLYQDWYLG-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.78
Rot. Bonds4

About 2-[2-fluoro-5-(1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]sulfonylethanol

2-[2-fluoro-5-(1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]sulfonylethanol (PubChem CID 141054394) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-[2-fluoro-5-(1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]sulfonylethanol.

Molecular Properties

Compound Name2-[2-fluoro-5-(1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]sulfonylethanol
PubChem CID141054394
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name2-[2-fluoro-5-(1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]sulfonylethanol
SMILESO=S(=O)(CCO)C1=C(F)CCC(c2ccc[nH]2)=C1
InChIInChI=1S/C12H14FNO3S/c13-10-4-3-9(11-2-1-5-14-11)8-12(10)18(16,17)7-6-15/h1-2,5,8,14-15H,3-4,6-7H2
InChIKeyGGUSBKLYQDWYLG-UHFFFAOYSA-N
XLogP1.78
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-fluoro-5-(1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]sulfonylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]sulfonylethanol?
The IUPAC name of 2-[2-fluoro-5-(1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]sulfonylethanol (CID 141054394) is 2-[2-fluoro-5-(1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]sulfonylethanol.
What is the SMILES notation for 2-[2-fluoro-5-(1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]sulfonylethanol?
The canonical SMILES for 2-[2-fluoro-5-(1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]sulfonylethanol is O=S(=O)(CCO)C1=C(F)CCC(c2ccc[nH]2)=C1.
What is the InChIKey of 2-[2-fluoro-5-(1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]sulfonylethanol?
The InChIKey is GGUSBKLYQDWYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c13-10-4-3-9(11-2-1-5-14-11)8-12(10)18(16,17)7-6-15/h1-2,5,8,14-15H,3-4,6-7H2.
What are the key properties of 2-[2-fluoro-5-(1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]sulfonylethanol?
2-[2-fluoro-5-(1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]sulfonylethanol has a molecular weight of 271.31 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(1H-pyrrol-2-yl)cyclohexa-1,5-dien-1-yl]sulfonylethanol is sourced from PubChem (CID 141054394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).