2-bromo-5-[(5-bromo-2-pyridinyl)methylsulfonyl]benzoic acid

C13H9Br2NO4S — CID 104797435

IUPAC2-bromo-5-[(5-bromo-2-pyridinyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cc2ccc(Br)cn2)ccc1Br
InChIInChI=1S/C13H9Br2NO4S/c14-8-1-2-9(16-6-8)7-21(19,20)10-3-4-12(15)11(5-10)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyXIOLUXITCRWIGM-UHFFFAOYSA-N
MW435.09 g/mol
LogP3.28
Rot. Bonds4

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

2-bromo-5-[(5-bromo-2-pyridinyl)methylsulfonyl]benzoic acid (PubChem CID 104797435) has the molecular formula C13H9Br2NO4S and a molecular weight of 435.09 g/mol. Its IUPAC name is 2-bromo-5-[(5-bromo-2-pyridinyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(5-bromo-2-pyridinyl)methylsulfonyl]benzoic acid
PubChem CID104797435
Molecular FormulaC13H9Br2NO4S
Molecular Weight435.09 g/mol
Exact Mass432.86
IUPAC Name2-bromo-5-[(5-bromo-2-pyridinyl)methylsulfonyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cc2ccc(Br)cn2)ccc1Br
InChIInChI=1S/C13H9Br2NO4S/c14-8-1-2-9(16-6-8)7-21(19,20)10-3-4-12(15)11(5-10)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyXIOLUXITCRWIGM-UHFFFAOYSA-N
XLogP3.28
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.09
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(5-bromo-2-pyridinyl)methylsulfonyl]benzoic acid?
The IUPAC name of 2-bromo-5-[(5-bromo-2-pyridinyl)methylsulfonyl]benzoic acid (CID 104797435) is 2-bromo-5-[(5-bromo-2-pyridinyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(5-bromo-2-pyridinyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[(5-bromo-2-pyridinyl)methylsulfonyl]benzoic acid is O=C(O)c1cc(S(=O)(=O)Cc2ccc(Br)cn2)ccc1Br.
What is the InChIKey of 2-bromo-5-[(5-bromo-2-pyridinyl)methylsulfonyl]benzoic acid?
The InChIKey is XIOLUXITCRWIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2NO4S/c14-8-1-2-9(16-6-8)7-21(19,20)10-3-4-12(15)11(5-10)13(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 2-bromo-5-[(5-bromo-2-pyridinyl)methylsulfonyl]benzoic acid?
2-bromo-5-[(5-bromo-2-pyridinyl)methylsulfonyl]benzoic acid has a molecular weight of 435.09 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(5-bromo-2-pyridinyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 104797435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).