sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate

C16H20F2N3NaO7S — CID 74932531

IUPACsodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate
SMILESCOc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.O.O.O.[Na+]
InChIInChI=1S/C16H14F2N3O4S.Na.3H2O/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;;;;/h3-7,15H,8H2,1-2H3;;3*1H2/q-1;+1;;;
InChIKeyOKZZKXNJLARKFM-UHFFFAOYSA-N
MW459.40 g/mol
LogP-2.96
Rot. Bonds7

About sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate

sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate (PubChem CID 74932531) has the molecular formula C16H20F2N3NaO7S and a molecular weight of 459.40 g/mol. Its IUPAC name is sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate.

Molecular Properties

Compound Namesodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate
PubChem CID74932531
Molecular FormulaC16H20F2N3NaO7S
Molecular Weight459.40 g/mol
Exact Mass459.09
IUPAC Namesodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate
SMILESCOc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.O.O.O.[Na+]
InChIInChI=1S/C16H14F2N3O4S.Na.3H2O/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;;;;/h3-7,15H,8H2,1-2H3;;3*1H2/q-1;+1;;;
InChIKeyOKZZKXNJLARKFM-UHFFFAOYSA-N
XLogP-2.96
TPSA179.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 5-2.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate?
The IUPAC name of sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate (CID 74932531) is sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate.
What is the SMILES notation for sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate?
The canonical SMILES for sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate is COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.O.O.O.[Na+].
What is the InChIKey of sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate?
The InChIKey is OKZZKXNJLARKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N3O4S.Na.3H2O/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;;;;/h3-7,15H,8H2,1-2H3;;3*1H2/q-1;+1;;;.
What are the key properties of sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate?
sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate has a molecular weight of 459.40 g/mol, XLogP of -2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide;trihydrate is sourced from PubChem (CID 74932531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).