2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid

C9H10BrNO4S — CID 104797411

IUPAC2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Cc1cncc(Br)c1
InChIInChI=1S/C9H10BrNO4S/c1-6(9(12)13)16(14,15)5-7-2-8(10)4-11-3-7/h2-4,6H,5H2,1H3,(H,12,13)
InChIKeyPJYUOJRPAWZOBZ-UHFFFAOYSA-N
MW308.15 g/mol
LogP1.23
Rot. Bonds4

About 2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid

2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid (PubChem CID 104797411) has the molecular formula C9H10BrNO4S and a molecular weight of 308.15 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
PubChem CID104797411
Molecular FormulaC9H10BrNO4S
Molecular Weight308.15 g/mol
Exact Mass306.95
IUPAC Name2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Cc1cncc(Br)c1
InChIInChI=1S/C9H10BrNO4S/c1-6(9(12)13)16(14,15)5-7-2-8(10)4-11-3-7/h2-4,6H,5H2,1H3,(H,12,13)
InChIKeyPJYUOJRPAWZOBZ-UHFFFAOYSA-N
XLogP1.23
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 107774884
(2R)-3-(5-bromo-3-pyridinyl)-2-hydroxypropanoic acid
CID 124595657
3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid
CID 104800316
1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol
CID 115833451
1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one
CID 103455295
2-[(5-bromo-3-pyridinyl)methylsulfanyl]butanoic acid
CID 105352768
2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid
CID 104797418
2-[(4-bromophenyl)methyl]-3-(5-bromo-3-pyridinyl)propanoic acid
CID 104800586
2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine
CID 104814000
1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one
CID 104798958
4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one
CID 116606465
N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide
CID 59534656

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid (CID 104797411) is 2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid is CC(C(=O)O)S(=O)(=O)Cc1cncc(Br)c1.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid?
The InChIKey is PJYUOJRPAWZOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4S/c1-6(9(12)13)16(14,15)5-7-2-8(10)4-11-3-7/h2-4,6H,5H2,1H3,(H,12,13).
What are the key properties of 2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid?
2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid has a molecular weight of 308.15 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 104797411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).