2-[5-methoxy-2-[2-[2-methoxycarbonyl-6-(methylsulfonyloxymethyl)-4-pyridinyl]ethynyl]phenyl]ethanesulfonic acid

C20H21NO9S2 — CID 90296785

IUPAC2-[5-methoxy-2-[2-[2-methoxycarbonyl-6-(methylsulfonyloxymethyl)-4-pyridinyl]ethynyl]phenyl]ethanesulfonic acid
SMILESCOC(=O)c1cc(C#Cc2ccc(OC)cc2CCS(=O)(=O)O)cc(COS(C)(=O)=O)n1
InChIInChI=1S/C20H21NO9S2/c1-28-18-7-6-15(16(12-18)8-9-32(25,26)27)5-4-14-10-17(13-30-31(3,23)24)21-19(11-14)20(22)29-2/h6-7,10-12H,8-9,13H2,1-3H3,(H,25,26,27)
InChIKeySGWROTLDZFSPNJ-UHFFFAOYSA-N
MW483.52 g/mol
LogP1.18
Rot. Bonds8

About 2-[5-methoxy-2-[2-[2-methoxycarbonyl-6-(methylsulfonyloxymethyl)-4-pyridinyl]ethynyl]phenyl]ethanesulfonic acid

2-[5-methoxy-2-[2-[2-methoxycarbonyl-6-(methylsulfonyloxymethyl)-4-pyridinyl]ethynyl]phenyl]ethanesulfonic acid (PubChem CID 90296785) has the molecular formula C20H21NO9S2 and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-[5-methoxy-2-[2-[2-methoxycarbonyl-6-(methylsulfonyloxymethyl)-4-pyridinyl]ethynyl]phenyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-[2-[2-methoxycarbonyl-6-(methylsulfonyloxymethyl)-4-pyridinyl]ethynyl]phenyl]ethanesulfonic acid
PubChem CID90296785
Molecular FormulaC20H21NO9S2
Molecular Weight483.52 g/mol
Exact Mass483.07
IUPAC Name2-[5-methoxy-2-[2-[2-methoxycarbonyl-6-(methylsulfonyloxymethyl)-4-pyridinyl]ethynyl]phenyl]ethanesulfonic acid
SMILESCOC(=O)c1cc(C#Cc2ccc(OC)cc2CCS(=O)(=O)O)cc(COS(C)(=O)=O)n1
InChIInChI=1S/C20H21NO9S2/c1-28-18-7-6-15(16(12-18)8-9-32(25,26)27)5-4-14-10-17(13-30-31(3,23)24)21-19(11-14)20(22)29-2/h6-7,10-12H,8-9,13H2,1-3H3,(H,25,26,27)
InChIKeySGWROTLDZFSPNJ-UHFFFAOYSA-N
XLogP1.18
TPSA146.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-[2-[2-methoxycarbonyl-6-(methylsulfonyloxymethyl)-4-pyridinyl]ethynyl]phenyl]ethanesulfonic acid?
The IUPAC name of 2-[5-methoxy-2-[2-[2-methoxycarbonyl-6-(methylsulfonyloxymethyl)-4-pyridinyl]ethynyl]phenyl]ethanesulfonic acid (CID 90296785) is 2-[5-methoxy-2-[2-[2-methoxycarbonyl-6-(methylsulfonyloxymethyl)-4-pyridinyl]ethynyl]phenyl]ethanesulfonic acid.
What is the SMILES notation for 2-[5-methoxy-2-[2-[2-methoxycarbonyl-6-(methylsulfonyloxymethyl)-4-pyridinyl]ethynyl]phenyl]ethanesulfonic acid?
The canonical SMILES for 2-[5-methoxy-2-[2-[2-methoxycarbonyl-6-(methylsulfonyloxymethyl)-4-pyridinyl]ethynyl]phenyl]ethanesulfonic acid is COC(=O)c1cc(C#Cc2ccc(OC)cc2CCS(=O)(=O)O)cc(COS(C)(=O)=O)n1.
What is the InChIKey of 2-[5-methoxy-2-[2-[2-methoxycarbonyl-6-(methylsulfonyloxymethyl)-4-pyridinyl]ethynyl]phenyl]ethanesulfonic acid?
The InChIKey is SGWROTLDZFSPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO9S2/c1-28-18-7-6-15(16(12-18)8-9-32(25,26)27)5-4-14-10-17(13-30-31(3,23)24)21-19(11-14)20(22)29-2/h6-7,10-12H,8-9,13H2,1-3H3,(H,25,26,27).
What are the key properties of 2-[5-methoxy-2-[2-[2-methoxycarbonyl-6-(methylsulfonyloxymethyl)-4-pyridinyl]ethynyl]phenyl]ethanesulfonic acid?
2-[5-methoxy-2-[2-[2-methoxycarbonyl-6-(methylsulfonyloxymethyl)-4-pyridinyl]ethynyl]phenyl]ethanesulfonic acid has a molecular weight of 483.52 g/mol, XLogP of 1.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-[2-[2-methoxycarbonyl-6-(methylsulfonyloxymethyl)-4-pyridinyl]ethynyl]phenyl]ethanesulfonic acid is sourced from PubChem (CID 90296785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).