(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl methanesulfonate

C15H12ClNO4S — CID 59225486

IUPAC(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(Cl)cc2cc(-c3cccnc3)oc12
InChIInChI=1S/C15H12ClNO4S/c1-22(18,19)20-9-12-6-13(16)5-11-7-14(21-15(11)12)10-3-2-4-17-8-10/h2-8H,9H2,1H3
InChIKeyYLYXIOYCZIRBKQ-UHFFFAOYSA-N
MW337.78 g/mol
LogP3.62
Rot. Bonds4

About (5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl methanesulfonate

(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl methanesulfonate (PubChem CID 59225486) has the molecular formula C15H12ClNO4S and a molecular weight of 337.78 g/mol. Its IUPAC name is (5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl methanesulfonate
PubChem CID59225486
Molecular FormulaC15H12ClNO4S
Molecular Weight337.78 g/mol
Exact Mass337.02
IUPAC Name(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(Cl)cc2cc(-c3cccnc3)oc12
InChIInChI=1S/C15H12ClNO4S/c1-22(18,19)20-9-12-6-13(16)5-11-7-14(21-15(11)12)10-3-2-4-17-8-10/h2-8H,9H2,1H3
InChIKeyYLYXIOYCZIRBKQ-UHFFFAOYSA-N
XLogP3.62
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxylate
CID 59225521
4-hydroxy-6-pyridin-3-ylpyran-2-one
CID 54684893
(5-methylsulfonyl-2-phenyl-1-benzofuran-7-yl)methanol
CID 59225589
(2-chloroquinolin-3-yl)methyl methanesulfonate
CID 22388059
(5,7-dichloro-1-benzofuran-3-yl)methyl methanesulfonate
CID 118564134
(2,5-dichloro-4-pyridinyl)methyl methanesulfonate
CID 134191892
(3-pyridin-4-ylphenyl)methyl methanesulfonate
CID 86634122
[3-(3-chloro-5-methylsulfonylphenyl)-2-pyridin-3-yl-4-pyridinyl] methanesulfonate
CID 140996109
2-pyridin-3-yl-1-benzofuran-5-carboxylic acid
CID 66865227
3-[4-chloro-2-(phenoxymethyl)phenyl]pyridine
CID 90713874
3-(6-chloronaphthalen-2-yl)pyridine
CID 173397093
2-methyl-5-pyridin-3-ylfuran-3-carboxylic acid
CID 83597575

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl methanesulfonate?
The IUPAC name of (5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl methanesulfonate (CID 59225486) is (5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl methanesulfonate.
What is the SMILES notation for (5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl methanesulfonate?
The canonical SMILES for (5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl methanesulfonate is CS(=O)(=O)OCc1cc(Cl)cc2cc(-c3cccnc3)oc12.
What is the InChIKey of (5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl methanesulfonate?
The InChIKey is YLYXIOYCZIRBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4S/c1-22(18,19)20-9-12-6-13(16)5-11-7-14(21-15(11)12)10-3-2-4-17-8-10/h2-8H,9H2,1H3.
What are the key properties of (5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl methanesulfonate?
(5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl methanesulfonate has a molecular weight of 337.78 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyridin-3-yl-1-benzofuran-7-yl)methyl methanesulfonate is sourced from PubChem (CID 59225486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).