2-[(4-pyridin-4-yl-2-pyridinyl)sulfonyl]terephthalic acid

C18H12N2O6S — CID 91237482

IUPAC2-[(4-pyridin-4-yl-2-pyridinyl)sulfonyl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(S(=O)(=O)c2cc(-c3ccncc3)ccn2)c1
InChIInChI=1S/C18H12N2O6S/c21-17(22)13-1-2-14(18(23)24)15(9-13)27(25,26)16-10-12(5-8-20-16)11-3-6-19-7-4-11/h1-10H,(H,21,22)(H,23,24)
InChIKeyBGVQZRWODORCBU-UHFFFAOYSA-N
MW384.37 g/mol
LogP2.37
Rot. Bonds5

About 2-[(4-pyridin-4-yl-2-pyridinyl)sulfonyl]terephthalic acid

2-[(4-pyridin-4-yl-2-pyridinyl)sulfonyl]terephthalic acid (PubChem CID 91237482) has the molecular formula C18H12N2O6S and a molecular weight of 384.37 g/mol. Its IUPAC name is 2-[(4-pyridin-4-yl-2-pyridinyl)sulfonyl]terephthalic acid.

Molecular Properties

Compound Name2-[(4-pyridin-4-yl-2-pyridinyl)sulfonyl]terephthalic acid
PubChem CID91237482
Molecular FormulaC18H12N2O6S
Molecular Weight384.37 g/mol
Exact Mass384.04
IUPAC Name2-[(4-pyridin-4-yl-2-pyridinyl)sulfonyl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(S(=O)(=O)c2cc(-c3ccncc3)ccn2)c1
InChIInChI=1S/C18H12N2O6S/c21-17(22)13-1-2-14(18(23)24)15(9-13)27(25,26)16-10-12(5-8-20-16)11-3-6-19-7-4-11/h1-10H,(H,21,22)(H,23,24)
InChIKeyBGVQZRWODORCBU-UHFFFAOYSA-N
XLogP2.37
TPSA134.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyridin-4-yl-2-pyridinyl)sulfonyl]terephthalic acid?
The IUPAC name of 2-[(4-pyridin-4-yl-2-pyridinyl)sulfonyl]terephthalic acid (CID 91237482) is 2-[(4-pyridin-4-yl-2-pyridinyl)sulfonyl]terephthalic acid.
What is the SMILES notation for 2-[(4-pyridin-4-yl-2-pyridinyl)sulfonyl]terephthalic acid?
The canonical SMILES for 2-[(4-pyridin-4-yl-2-pyridinyl)sulfonyl]terephthalic acid is O=C(O)c1ccc(C(=O)O)c(S(=O)(=O)c2cc(-c3ccncc3)ccn2)c1.
What is the InChIKey of 2-[(4-pyridin-4-yl-2-pyridinyl)sulfonyl]terephthalic acid?
The InChIKey is BGVQZRWODORCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O6S/c21-17(22)13-1-2-14(18(23)24)15(9-13)27(25,26)16-10-12(5-8-20-16)11-3-6-19-7-4-11/h1-10H,(H,21,22)(H,23,24).
What are the key properties of 2-[(4-pyridin-4-yl-2-pyridinyl)sulfonyl]terephthalic acid?
2-[(4-pyridin-4-yl-2-pyridinyl)sulfonyl]terephthalic acid has a molecular weight of 384.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyridin-4-yl-2-pyridinyl)sulfonyl]terephthalic acid is sourced from PubChem (CID 91237482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).