2-[1-(2-bromo-4-fluorophenyl)sulfonylazetidin-3-yl]acetic acid

C11H11BrFNO4S — CID 64617445

IUPAC2-[1-(2-bromo-4-fluorophenyl)sulfonylazetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C11H11BrFNO4S/c12-9-4-8(13)1-2-10(9)19(17,18)14-5-7(6-14)3-11(15)16/h1-2,4,7H,3,5-6H2,(H,15,16)
InChIKeyJSWUFRRBMZYIAK-UHFFFAOYSA-N
MW352.18 g/mol
LogP1.68
Rot. Bonds4

About 2-[1-(2-bromo-4-fluorophenyl)sulfonylazetidin-3-yl]acetic acid

2-[1-(2-bromo-4-fluorophenyl)sulfonylazetidin-3-yl]acetic acid (PubChem CID 64617445) has the molecular formula C11H11BrFNO4S and a molecular weight of 352.18 g/mol. Its IUPAC name is 2-[1-(2-bromo-4-fluorophenyl)sulfonylazetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-bromo-4-fluorophenyl)sulfonylazetidin-3-yl]acetic acid
PubChem CID64617445
Molecular FormulaC11H11BrFNO4S
Molecular Weight352.18 g/mol
Exact Mass350.96
IUPAC Name2-[1-(2-bromo-4-fluorophenyl)sulfonylazetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C11H11BrFNO4S/c12-9-4-8(13)1-2-10(9)19(17,18)14-5-7(6-14)3-11(15)16/h1-2,4,7H,3,5-6H2,(H,15,16)
InChIKeyJSWUFRRBMZYIAK-UHFFFAOYSA-N
XLogP1.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-4-fluorophenyl)sulfonylazetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(2-bromo-4-fluorophenyl)sulfonylazetidin-3-yl]acetic acid (CID 64617445) is 2-[1-(2-bromo-4-fluorophenyl)sulfonylazetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-bromo-4-fluorophenyl)sulfonylazetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2-bromo-4-fluorophenyl)sulfonylazetidin-3-yl]acetic acid is O=C(O)CC1CN(S(=O)(=O)c2ccc(F)cc2Br)C1.
What is the InChIKey of 2-[1-(2-bromo-4-fluorophenyl)sulfonylazetidin-3-yl]acetic acid?
The InChIKey is JSWUFRRBMZYIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO4S/c12-9-4-8(13)1-2-10(9)19(17,18)14-5-7(6-14)3-11(15)16/h1-2,4,7H,3,5-6H2,(H,15,16).
What are the key properties of 2-[1-(2-bromo-4-fluorophenyl)sulfonylazetidin-3-yl]acetic acid?
2-[1-(2-bromo-4-fluorophenyl)sulfonylazetidin-3-yl]acetic acid has a molecular weight of 352.18 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-4-fluorophenyl)sulfonylazetidin-3-yl]acetic acid is sourced from PubChem (CID 64617445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).