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

C32H34F4N6NaO11S2- — CID 131952882

IUPACsodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate
SMILESCOc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.O.O.O.[Na+]
InChIInChI=1S/2C16H14F2N3O4S.Na.3H2O/c2*1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;;;;/h2*3-7,15H,8H2,1-2H3;;3*1H2/q2*-1;+1;;;
InChIKeyBRIJTIAFXDNYOD-UHFFFAOYSA-N
MW841.77 g/mol
LogP-0.44
Rot. Bonds14

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

sodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate (PubChem CID 131952882) has the molecular formula C32H34F4N6NaO11S2- and a molecular weight of 841.77 g/mol. Its IUPAC name is sodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate.

Molecular Properties

Compound Namesodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate
PubChem CID131952882
Molecular FormulaC32H34F4N6NaO11S2-
Molecular Weight841.77 g/mol
Exact Mass841.16
IUPAC Namesodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate
SMILESCOc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.O.O.O.[Na+]
InChIInChI=1S/2C16H14F2N3O4S.Na.3H2O/c2*1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;;;;/h2*3-7,15H,8H2,1-2H3;;3*1H2/q2*-1;+1;;;
InChIKeyBRIJTIAFXDNYOD-UHFFFAOYSA-N
XLogP-0.44
TPSA263.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.77
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of sodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate?
The IUPAC name of sodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate (CID 131952882) is sodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate.
What is the SMILES notation for sodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate?
The canonical SMILES for sodium;bis(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.COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC.O.O.O.[Na+].
What is the InChIKey of sodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate?
The InChIKey is BRIJTIAFXDNYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H14F2N3O4S.Na.3H2O/c2*1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;;;;/h2*3-7,15H,8H2,1-2H3;;3*1H2/q2*-1;+1;;;.
What are the key properties of sodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate?
sodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate has a molecular weight of 841.77 g/mol, XLogP of -0.44, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-ide);trihydrate is sourced from PubChem (CID 131952882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).