(2-oxo-1-pyridinyl) 4-methylbenzenesulfonate

C12H11NO4S — CID 19099974

IUPAC(2-oxo-1-pyridinyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)On2ccccc2=O)cc1
InChIInChI=1S/C12H11NO4S/c1-10-5-7-11(8-6-10)18(15,16)17-13-9-3-2-4-12(13)14/h2-9H,1H3
InChIKeyYGNUZVNLPQRKHX-UHFFFAOYSA-N
MW265.29 g/mol
LogP0.97
Rot. Bonds3

About (2-oxo-1-pyridinyl) 4-methylbenzenesulfonate

(2-oxo-1-pyridinyl) 4-methylbenzenesulfonate (PubChem CID 19099974) has the molecular formula C12H11NO4S and a molecular weight of 265.29 g/mol. Its IUPAC name is (2-oxo-1-pyridinyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-oxo-1-pyridinyl) 4-methylbenzenesulfonate
PubChem CID19099974
Molecular FormulaC12H11NO4S
Molecular Weight265.29 g/mol
Exact Mass265.04
IUPAC Name(2-oxo-1-pyridinyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)On2ccccc2=O)cc1
InChIInChI=1S/C12H11NO4S/c1-10-5-7-11(8-6-10)18(15,16)17-13-9-3-2-4-12(13)14/h2-9H,1H3
InChIKeyYGNUZVNLPQRKHX-UHFFFAOYSA-N
XLogP0.97
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-carbamoylpyrrol-1-yl) 4-methylbenzenesulfonate
CID 175559280
(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 87855756
CID 172832432
CID 172832432
[dimethyl(diphenyl)-λ5-phosphanyl] 4-methylbenzenesulfonate
CID 71368115
2-(4-methylphenyl)sulfonylpyridazin-3-one
CID 144748375
(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
CID 20510480
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 4-methylbenzenesulfonate
CID 87853838
(4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
CID 58621810
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
amino 4-methylbenzenesulfonate
CID 10965249

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-pyridinyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-oxo-1-pyridinyl) 4-methylbenzenesulfonate (CID 19099974) is (2-oxo-1-pyridinyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-oxo-1-pyridinyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-oxo-1-pyridinyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)On2ccccc2=O)cc1.
What is the InChIKey of (2-oxo-1-pyridinyl) 4-methylbenzenesulfonate?
The InChIKey is YGNUZVNLPQRKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S/c1-10-5-7-11(8-6-10)18(15,16)17-13-9-3-2-4-12(13)14/h2-9H,1H3.
What are the key properties of (2-oxo-1-pyridinyl) 4-methylbenzenesulfonate?
(2-oxo-1-pyridinyl) 4-methylbenzenesulfonate has a molecular weight of 265.29 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-pyridinyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 19099974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).