(carboxy-sulfino-sulfomethyl)-dimethyl-(sulfomethyl)azanium

C5H12NO10S3+ — CID 88622150

IUPAC(carboxy-sulfino-sulfomethyl)-dimethyl-(sulfomethyl)azanium
SMILESC[N+](C)(CS(=O)(=O)O)C(C(=O)O)(S(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H11NO10S3/c1-6(2,3-18(11,12)13)5(4(7)8,17(9)10)19(14,15)16/h3H2,1-2H3,(H3-,7,8,9,10,11,12,13,14,15,16)/p+1
InChIKeyASCAPIPYITXCFU-UHFFFAOYSA-O
MW342.35 g/mol
LogP-2.24
Rot. Bonds6

About (carboxy-sulfino-sulfomethyl)-dimethyl-(sulfomethyl)azanium

(carboxy-sulfino-sulfomethyl)-dimethyl-(sulfomethyl)azanium (PubChem CID 88622150) has the molecular formula C5H12NO10S3+ and a molecular weight of 342.35 g/mol. Its IUPAC name is (carboxy-sulfino-sulfomethyl)-dimethyl-(sulfomethyl)azanium.

Molecular Properties

Compound Name(carboxy-sulfino-sulfomethyl)-dimethyl-(sulfomethyl)azanium
PubChem CID88622150
Molecular FormulaC5H12NO10S3+
Molecular Weight342.35 g/mol
Exact Mass341.96
IUPAC Name(carboxy-sulfino-sulfomethyl)-dimethyl-(sulfomethyl)azanium
SMILESC[N+](C)(CS(=O)(=O)O)C(C(=O)O)(S(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H11NO10S3/c1-6(2,3-18(11,12)13)5(4(7)8,17(9)10)19(14,15)16/h3H2,1-2H3,(H3-,7,8,9,10,11,12,13,14,15,16)/p+1
InChIKeyASCAPIPYITXCFU-UHFFFAOYSA-O
XLogP-2.24
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 5-2.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (carboxy-sulfino-sulfomethyl)-dimethyl-(sulfomethyl)azanium?
The IUPAC name of (carboxy-sulfino-sulfomethyl)-dimethyl-(sulfomethyl)azanium (CID 88622150) is (carboxy-sulfino-sulfomethyl)-dimethyl-(sulfomethyl)azanium.
What is the SMILES notation for (carboxy-sulfino-sulfomethyl)-dimethyl-(sulfomethyl)azanium?
The canonical SMILES for (carboxy-sulfino-sulfomethyl)-dimethyl-(sulfomethyl)azanium is C[N+](C)(CS(=O)(=O)O)C(C(=O)O)(S(=O)O)S(=O)(=O)O.
What is the InChIKey of (carboxy-sulfino-sulfomethyl)-dimethyl-(sulfomethyl)azanium?
The InChIKey is ASCAPIPYITXCFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11NO10S3/c1-6(2,3-18(11,12)13)5(4(7)8,17(9)10)19(14,15)16/h3H2,1-2H3,(H3-,7,8,9,10,11,12,13,14,15,16)/p+1.
What are the key properties of (carboxy-sulfino-sulfomethyl)-dimethyl-(sulfomethyl)azanium?
(carboxy-sulfino-sulfomethyl)-dimethyl-(sulfomethyl)azanium has a molecular weight of 342.35 g/mol, XLogP of -2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (carboxy-sulfino-sulfomethyl)-dimethyl-(sulfomethyl)azanium is sourced from PubChem (CID 88622150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).