2-(benzenesulfonyl)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethanol

C13H13F2NO3S — CID 19804779

IUPAC2-(benzenesulfonyl)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethanol
SMILESCn1cccc1C(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13F2NO3S/c1-16-9-5-8-11(16)12(17)13(14,15)20(18,19)10-6-3-2-4-7-10/h2-9,12,17H,1H3
InChIKeySWPBGCNZYOTSHG-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.13
Rot. Bonds4

About 2-(benzenesulfonyl)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethanol

2-(benzenesulfonyl)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethanol (PubChem CID 19804779) has the molecular formula C13H13F2NO3S and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethanol.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethanol
PubChem CID19804779
Molecular FormulaC13H13F2NO3S
Molecular Weight301.31 g/mol
Exact Mass301.06
IUPAC Name2-(benzenesulfonyl)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethanol
SMILESCn1cccc1C(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H13F2NO3S/c1-16-9-5-8-11(16)12(17)13(14,15)20(18,19)10-6-3-2-4-7-10/h2-9,12,17H,1H3
InChIKeySWPBGCNZYOTSHG-UHFFFAOYSA-N
XLogP2.13
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethanol?
The IUPAC name of 2-(benzenesulfonyl)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethanol (CID 19804779) is 2-(benzenesulfonyl)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethanol.
What is the SMILES notation for 2-(benzenesulfonyl)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethanol?
The canonical SMILES for 2-(benzenesulfonyl)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethanol is Cn1cccc1C(O)C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethanol?
The InChIKey is SWPBGCNZYOTSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3S/c1-16-9-5-8-11(16)12(17)13(14,15)20(18,19)10-6-3-2-4-7-10/h2-9,12,17H,1H3.
What are the key properties of 2-(benzenesulfonyl)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethanol?
2-(benzenesulfonyl)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethanol has a molecular weight of 301.31 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2,2-difluoro-1-(1-methylpyrrol-2-yl)ethanol is sourced from PubChem (CID 19804779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).