sodium;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;4-(2-methoxy-2-oxoethoxy)benzenesulfinate;methyl 2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;hydrate

C85H87N9NaO30S7- — CID 159641147

IUPACsodium;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;4-(2-methoxy-2-oxoethoxy)benzenesulfinate;methyl 2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;hydrate
SMILESCOC(=O)COc1ccc(S(=O)(=O)n2c(S(=O)Cc3ncc(C)c(OC)c3C)nc3cc(CO)ccc32)cc1.COC(=O)COc1ccc(S(=O)[O-])cc1.COc1c(C)cnc(CS(=O)c2nc3cc(CO)ccc3n2S(=O)(=O)c2ccc(OCC(=O)O)cc2)c1C.COc1c(C)cnc(CS(=O)c2nc3cc(CO)ccc3n2S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1C.O.[Na+]
InChIInChI=1S/C26H27N3O8S2.2C25H25N3O8S2.C9H10O5S.Na.H2O/c1-16-12-27-22(17(2)25(16)36-4)15-38(32)26-28-21-11-18(13-30)5-10-23(21)29(26)39(33,34)20-8-6-19(7-9-20)37-14-24(31)35-3;2*1-15-11-26-21(16(2)24(15)35-3)14-37(32)25-27-20-10-17(12-29)4-9-22(20)28(25)38(33,34)19-7-5-18(6-8-19)36-13-23(30)31;1-13-9(10)6-14-7-2-4-8(5-3-7)15(11)12;;/h5-12,30H,13-15H2,1-4H3;2*4-11,29H,12-14H2,1-3H3,(H,30,31);2-5H,6H2,1H3,(H,11,12);;1H2/q;;;;+1;/p-2
InChIKeyIWWHLHWYWZEXRR-UHFFFAOYSA-L
MW1962.12 g/mol
LogP3.08
Rot. Bonds34

About sodium;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;4-(2-methoxy-2-oxoethoxy)benzenesulfinate;methyl 2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;hydrate

sodium;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;4-(2-methoxy-2-oxoethoxy)benzenesulfinate;methyl 2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;hydrate (PubChem CID 159641147) has the molecular formula C85H87N9NaO30S7- and a molecular weight of 1962.12 g/mol. Its IUPAC name is sodium;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;4-(2-methoxy-2-oxoethoxy)benzenesulfinate;methyl 2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;hydrate.

Molecular Properties

Compound Namesodium;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;4-(2-methoxy-2-oxoethoxy)benzenesulfinate;methyl 2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;hydrate
PubChem CID159641147
Molecular FormulaC85H87N9NaO30S7-
Molecular Weight1962.12 g/mol
Exact Mass1960.35
IUPAC Namesodium;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;4-(2-methoxy-2-oxoethoxy)benzenesulfinate;methyl 2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;hydrate
SMILESCOC(=O)COc1ccc(S(=O)(=O)n2c(S(=O)Cc3ncc(C)c(OC)c3C)nc3cc(CO)ccc32)cc1.COC(=O)COc1ccc(S(=O)[O-])cc1.COc1c(C)cnc(CS(=O)c2nc3cc(CO)ccc3n2S(=O)(=O)c2ccc(OCC(=O)O)cc2)c1C.COc1c(C)cnc(CS(=O)c2nc3cc(CO)ccc3n2S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1C.O.[Na+]
InChIInChI=1S/C26H27N3O8S2.2C25H25N3O8S2.C9H10O5S.Na.H2O/c1-16-12-27-22(17(2)25(16)36-4)15-38(32)26-28-21-11-18(13-30)5-10-23(21)29(26)39(33,34)20-8-6-19(7-9-20)37-14-24(31)35-3;2*1-15-11-26-21(16(2)24(15)35-3)14-37(32)25-27-20-10-17(12-29)4-9-22(20)28(25)38(33,34)19-7-5-18(6-8-19)36-13-23(30)31;1-13-9(10)6-14-7-2-4-8(5-3-7)15(11)12;;/h5-12,30H,13-15H2,1-4H3;2*4-11,29H,12-14H2,1-3H3,(H,30,31);2-5H,6H2,1H3,(H,11,12);;1H2/q;;;;+1;/p-2
InChIKeyIWWHLHWYWZEXRR-UHFFFAOYSA-L
XLogP3.08
TPSA572.72 Ų
H-Bond Donors4
H-Bond Acceptors37
Rotatable Bonds34
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001962.12
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze sodium;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;4-(2-methoxy-2-oxoethoxy)benzenesulfinate;methyl 2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;4-(2-methoxy-2-oxoethoxy)benzenesulfinate;methyl 2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;hydrate?
The IUPAC name of sodium;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;4-(2-methoxy-2-oxoethoxy)benzenesulfinate;methyl 2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;hydrate (CID 159641147) is sodium;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;4-(2-methoxy-2-oxoethoxy)benzenesulfinate;methyl 2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;hydrate.
What is the SMILES notation for sodium;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;4-(2-methoxy-2-oxoethoxy)benzenesulfinate;methyl 2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;hydrate?
The canonical SMILES for sodium;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;4-(2-methoxy-2-oxoethoxy)benzenesulfinate;methyl 2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;hydrate is COC(=O)COc1ccc(S(=O)(=O)n2c(S(=O)Cc3ncc(C)c(OC)c3C)nc3cc(CO)ccc32)cc1.COC(=O)COc1ccc(S(=O)[O-])cc1.COc1c(C)cnc(CS(=O)c2nc3cc(CO)ccc3n2S(=O)(=O)c2ccc(OCC(=O)O)cc2)c1C.COc1c(C)cnc(CS(=O)c2nc3cc(CO)ccc3n2S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1C.O.[Na+].
What is the InChIKey of sodium;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;4-(2-methoxy-2-oxoethoxy)benzenesulfinate;methyl 2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;hydrate?
The InChIKey is IWWHLHWYWZEXRR-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H27N3O8S2.2C25H25N3O8S2.C9H10O5S.Na.H2O/c1-16-12-27-22(17(2)25(16)36-4)15-38(32)26-28-21-11-18(13-30)5-10-23(21)29(26)39(33,34)20-8-6-19(7-9-20)37-14-24(31)35-3;2*1-15-11-26-21(16(2)24(15)35-3)14-37(32)25-27-20-10-17(12-29)4-9-22(20)28(25)38(33,34)19-7-5-18(6-8-19)36-13-23(30)31;1-13-9(10)6-14-7-2-4-8(5-3-7)15(11)12;;/h5-12,30H,13-15H2,1-4H3;2*4-11,29H,12-14H2,1-3H3,(H,30,31);2-5H,6H2,1H3,(H,11,12);;1H2/q;;;;+1;/p-2.
What are the key properties of sodium;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;4-(2-methoxy-2-oxoethoxy)benzenesulfinate;methyl 2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;hydrate?
sodium;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;4-(2-methoxy-2-oxoethoxy)benzenesulfinate;methyl 2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;hydrate has a molecular weight of 1962.12 g/mol, XLogP of 3.08, 34 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;4-(2-methoxy-2-oxoethoxy)benzenesulfinate;methyl 2-[4-[5-(hydroxymethyl)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate;hydrate is sourced from PubChem (CID 159641147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).