2-[disulfomethyl(dimethyl)azaniumyl]-2,2-disulfinoacetate

C5H11NO12S4 — CID 88622078

IUPAC2-[disulfomethyl(dimethyl)azaniumyl]-2,2-disulfinoacetate
SMILESC[N+](C)(C(S(=O)(=O)O)S(=O)(=O)O)C(C(=O)[O-])(S(=O)O)S(=O)O
InChIInChI=1S/C5H11NO12S4/c1-6(2,4(21(13,14)15)22(16,17)18)5(3(7)8,19(9)10)20(11)12/h4H,1-2H3,(H4-,7,8,9,10,11,12,13,14,15,16,17,18)
InChIKeyCTJXACGMLOSSJI-UHFFFAOYSA-N
MW405.41 g/mol
LogP-4.03
Rot. Bonds7

About 2-[disulfomethyl(dimethyl)azaniumyl]-2,2-disulfinoacetate

2-[disulfomethyl(dimethyl)azaniumyl]-2,2-disulfinoacetate (PubChem CID 88622078) has the molecular formula C5H11NO12S4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[disulfomethyl(dimethyl)azaniumyl]-2,2-disulfinoacetate.

Molecular Properties

Compound Name2-[disulfomethyl(dimethyl)azaniumyl]-2,2-disulfinoacetate
PubChem CID88622078
Molecular FormulaC5H11NO12S4
Molecular Weight405.41 g/mol
Exact Mass404.92
IUPAC Name2-[disulfomethyl(dimethyl)azaniumyl]-2,2-disulfinoacetate
SMILESC[N+](C)(C(S(=O)(=O)O)S(=O)(=O)O)C(C(=O)[O-])(S(=O)O)S(=O)O
InChIInChI=1S/C5H11NO12S4/c1-6(2,4(21(13,14)15)22(16,17)18)5(3(7)8,19(9)10)20(11)12/h4H,1-2H3,(H4-,7,8,9,10,11,12,13,14,15,16,17,18)
InChIKeyCTJXACGMLOSSJI-UHFFFAOYSA-N
XLogP-4.03
TPSA223.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 5-4.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

hydrogen sulfite;tetramethylazanium
CID 21187123
2-methylsulfonyl-2-sulfo-2-(trimethylazaniumyl)acetate
CID 19904866
2-sulfooxy-2-(trimethylazaniumyl)pent-4-enoate
CID 89396571
hydrogen sulfite;tantalum
CID 175264053
disodium;2-sulfinato-2-sulfoacetate
CID 141231342
sulfuric acid;sulfurous acid
CID 172712432
dilithium;2,2-di(docosyl)-3-sulfobutanedioate
CID 139794779
dilithium;2,2-dihexadecyl-3-sulfobutanedioate
CID 139794854
dilithium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794815
dipotassium;2,2-bis(2-methylpropyl)-3-sulfobutanedioate
CID 141499570
trimethyl(1-sulfoethyl)azanium
CID 18321780
calcium;sulfuric acid;diacetate
CID 173099353

Frequently Asked Questions

What is the IUPAC name of 2-[disulfomethyl(dimethyl)azaniumyl]-2,2-disulfinoacetate?
The IUPAC name of 2-[disulfomethyl(dimethyl)azaniumyl]-2,2-disulfinoacetate (CID 88622078) is 2-[disulfomethyl(dimethyl)azaniumyl]-2,2-disulfinoacetate.
What is the SMILES notation for 2-[disulfomethyl(dimethyl)azaniumyl]-2,2-disulfinoacetate?
The canonical SMILES for 2-[disulfomethyl(dimethyl)azaniumyl]-2,2-disulfinoacetate is C[N+](C)(C(S(=O)(=O)O)S(=O)(=O)O)C(C(=O)[O-])(S(=O)O)S(=O)O.
What is the InChIKey of 2-[disulfomethyl(dimethyl)azaniumyl]-2,2-disulfinoacetate?
The InChIKey is CTJXACGMLOSSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO12S4/c1-6(2,4(21(13,14)15)22(16,17)18)5(3(7)8,19(9)10)20(11)12/h4H,1-2H3,(H4-,7,8,9,10,11,12,13,14,15,16,17,18).
What are the key properties of 2-[disulfomethyl(dimethyl)azaniumyl]-2,2-disulfinoacetate?
2-[disulfomethyl(dimethyl)azaniumyl]-2,2-disulfinoacetate has a molecular weight of 405.41 g/mol, XLogP of -4.03, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[disulfomethyl(dimethyl)azaniumyl]-2,2-disulfinoacetate is sourced from PubChem (CID 88622078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).