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

C14H12BrNO4S — CID 102881273

IUPAC2-bromo-5-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid
SMILESCc1cncc(CS(=O)(=O)c2ccc(Br)c(C(=O)O)c2)c1
InChIInChI=1S/C14H12BrNO4S/c1-9-4-10(7-16-6-9)8-21(19,20)11-2-3-13(15)12(5-11)14(17)18/h2-7H,8H2,1H3,(H,17,18)
InChIKeyCTNPAIVXDMCMKU-UHFFFAOYSA-N
MW370.22 g/mol
LogP2.82
Rot. Bonds4

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

2-bromo-5-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid (PubChem CID 102881273) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is 2-bromo-5-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid
PubChem CID102881273
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name2-bromo-5-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid
SMILESCc1cncc(CS(=O)(=O)c2ccc(Br)c(C(=O)O)c2)c1
InChIInChI=1S/C14H12BrNO4S/c1-9-4-10(7-16-6-9)8-21(19,20)11-2-3-13(15)12(5-11)14(17)18/h2-7H,8H2,1H3,(H,17,18)
InChIKeyCTNPAIVXDMCMKU-UHFFFAOYSA-N
XLogP2.82
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 52.82
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-methyl-3-pyridinyl)methylsulfonyl]benzoic acid?
The IUPAC name of 2-bromo-5-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid (CID 102881273) is 2-bromo-5-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid is Cc1cncc(CS(=O)(=O)c2ccc(Br)c(C(=O)O)c2)c1.
What is the InChIKey of 2-bromo-5-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid?
The InChIKey is CTNPAIVXDMCMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c1-9-4-10(7-16-6-9)8-21(19,20)11-2-3-13(15)12(5-11)14(17)18/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 2-bromo-5-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid?
2-bromo-5-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid has a molecular weight of 370.22 g/mol, XLogP of 2.82, 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-methyl-3-pyridinyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 102881273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).