2-(benzenesulfonyl)-2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethanol

C12H16FNO3S — CID 66815369

IUPAC2-(benzenesulfonyl)-2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethanol
SMILESO=S(=O)(c1ccccc1)C(F)C(O)[C@H]1CCNC1
InChIInChI=1S/C12H16FNO3S/c13-12(11(15)9-6-7-14-8-9)18(16,17)10-4-2-1-3-5-10/h1-5,9,11-12,14-15H,6-8H2/t9-,11?,12?/m0/s1
InChIKeyFHUBHBPFRIGOCN-GCVQQVDUSA-N
MW273.33 g/mol
LogP0.73
Rot. Bonds4

About 2-(benzenesulfonyl)-2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethanol

2-(benzenesulfonyl)-2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethanol (PubChem CID 66815369) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethanol
PubChem CID66815369
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name2-(benzenesulfonyl)-2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethanol
SMILESO=S(=O)(c1ccccc1)C(F)C(O)[C@H]1CCNC1
InChIInChI=1S/C12H16FNO3S/c13-12(11(15)9-6-7-14-8-9)18(16,17)10-4-2-1-3-5-10/h1-5,9,11-12,14-15H,6-8H2/t9-,11?,12?/m0/s1
InChIKeyFHUBHBPFRIGOCN-GCVQQVDUSA-N
XLogP0.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-(benzenesulfonyl)-2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethanol (CID 66815369) is 2-(benzenesulfonyl)-2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-(benzenesulfonyl)-2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-(benzenesulfonyl)-2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethanol is O=S(=O)(c1ccccc1)C(F)C(O)[C@H]1CCNC1.
What is the InChIKey of 2-(benzenesulfonyl)-2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethanol?
The InChIKey is FHUBHBPFRIGOCN-GCVQQVDUSA-N. The full InChI is InChI=1S/C12H16FNO3S/c13-12(11(15)9-6-7-14-8-9)18(16,17)10-4-2-1-3-5-10/h1-5,9,11-12,14-15H,6-8H2/t9-,11?,12?/m0/s1.
What are the key properties of 2-(benzenesulfonyl)-2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethanol?
2-(benzenesulfonyl)-2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethanol has a molecular weight of 273.33 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-fluoro-1-[(3S)-pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 66815369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).