[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]methanol

C12H13BrFNO3S — CID 114413751

IUPAC[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]methanol
SMILESO=S(=O)(c1cc(Br)cc(CO)c1F)N1CC=CCC1
InChIInChI=1S/C12H13BrFNO3S/c13-10-6-9(8-16)12(14)11(7-10)19(17,18)15-4-2-1-3-5-15/h1-2,6-7,16H,3-5,8H2
InChIKeyUONKBHBZQXZTDY-UHFFFAOYSA-N
MW350.21 g/mol
LogP2.03
Rot. Bonds3

About [5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]methanol

[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]methanol (PubChem CID 114413751) has the molecular formula C12H13BrFNO3S and a molecular weight of 350.21 g/mol. Its IUPAC name is [5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]methanol.

Molecular Properties

Compound Name[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]methanol
PubChem CID114413751
Molecular FormulaC12H13BrFNO3S
Molecular Weight350.21 g/mol
Exact Mass348.98
IUPAC Name[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]methanol
SMILESO=S(=O)(c1cc(Br)cc(CO)c1F)N1CC=CCC1
InChIInChI=1S/C12H13BrFNO3S/c13-10-6-9(8-16)12(14)11(7-10)19(17,18)15-4-2-1-3-5-15/h1-2,6-7,16H,3-5,8H2
InChIKeyUONKBHBZQXZTDY-UHFFFAOYSA-N
XLogP2.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]methanol?
The IUPAC name of [5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]methanol (CID 114413751) is [5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]methanol.
What is the SMILES notation for [5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]methanol?
The canonical SMILES for [5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]methanol is O=S(=O)(c1cc(Br)cc(CO)c1F)N1CC=CCC1.
What is the InChIKey of [5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]methanol?
The InChIKey is UONKBHBZQXZTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3S/c13-10-6-9(8-16)12(14)11(7-10)19(17,18)15-4-2-1-3-5-15/h1-2,6-7,16H,3-5,8H2.
What are the key properties of [5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]methanol?
[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]methanol has a molecular weight of 350.21 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]methanol is sourced from PubChem (CID 114413751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).