2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid

C14H12BrNO4S — CID 104797418

IUPAC2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)Cc2cncc(Br)c2)cc1
InChIInChI=1S/C14H12BrNO4S/c15-12-5-11(7-16-8-12)9-21(19,20)13-3-1-10(2-4-13)6-14(17)18/h1-5,7-8H,6,9H2,(H,17,18)
InChIKeyJAJCRNWGRFBXLY-UHFFFAOYSA-N
MW370.22 g/mol
LogP2.45
Rot. Bonds5

About 2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid

2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid (PubChem CID 104797418) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is 2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid
PubChem CID104797418
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)Cc2cncc(Br)c2)cc1
InChIInChI=1S/C14H12BrNO4S/c15-12-5-11(7-16-8-12)9-21(19,20)13-3-1-10(2-4-13)6-14(17)18/h1-5,7-8H,6,9H2,(H,17,18)
InChIKeyJAJCRNWGRFBXLY-UHFFFAOYSA-N
XLogP2.45
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid (CID 104797418) is 2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid is O=C(O)Cc1ccc(S(=O)(=O)Cc2cncc(Br)c2)cc1.
What is the InChIKey of 2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid?
The InChIKey is JAJCRNWGRFBXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c15-12-5-11(7-16-8-12)9-21(19,20)13-3-1-10(2-4-13)6-14(17)18/h1-5,7-8H,6,9H2,(H,17,18).
What are the key properties of 2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid?
2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid has a molecular weight of 370.22 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-3-pyridinyl)methylsulfonyl]phenyl]acetic acid is sourced from PubChem (CID 104797418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).