2-methylsulfonyl-2-sulfo-2-(trimethylazaniumyl)acetate

C6H13NO7S2 — CID 19904866

IUPAC2-methylsulfonyl-2-sulfo-2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)C(C(=O)[O-])(S(C)(=O)=O)S(=O)(=O)O
InChIInChI=1S/C6H13NO7S2/c1-7(2,3)6(5(8)9,15(4,10)11)16(12,13)14/h1-4H3,(H-,8,9,12,13,14)
InChIKeyCJXWUCUGQJURQB-UHFFFAOYSA-N
MW275.30 g/mol
LogP-2.97
Rot. Bonds4

About 2-methylsulfonyl-2-sulfo-2-(trimethylazaniumyl)acetate

2-methylsulfonyl-2-sulfo-2-(trimethylazaniumyl)acetate (PubChem CID 19904866) has the molecular formula C6H13NO7S2 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-methylsulfonyl-2-sulfo-2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name2-methylsulfonyl-2-sulfo-2-(trimethylazaniumyl)acetate
PubChem CID19904866
Molecular FormulaC6H13NO7S2
Molecular Weight275.30 g/mol
Exact Mass275.01
IUPAC Name2-methylsulfonyl-2-sulfo-2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)C(C(=O)[O-])(S(C)(=O)=O)S(=O)(=O)O
InChIInChI=1S/C6H13NO7S2/c1-7(2,3)6(5(8)9,15(4,10)11)16(12,13)14/h1-4H3,(H-,8,9,12,13,14)
InChIKeyCJXWUCUGQJURQB-UHFFFAOYSA-N
XLogP-2.97
TPSA128.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-2.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(carboxy-hydroxy-sulfomethyl)-trimethylazanium
CID 22056773
2,2-difluoro-2-sulfoacetate
CID 86645255
CID 87129852
CID 87129852
dilithium bis(2,3,3,3-tetrafluoro-2-sulfopropanoate)
CID 173154331
2-sulfooxy-2-(trimethylazaniumyl)pent-4-enoate
CID 89396571
3-tert-butyl-3-hydroxy-2-sulfo-2-(trimethylazaniumyl)pentadecanoate
CID 18348316
calcium;sulfuric acid;diacetate
CID 173099353
2,4-dimethyl-3,3-disulfo-2-(trimethylazaniumyl)docosanoate
CID 118353126
2-[disulfomethyl(dimethyl)azaniumyl]-2,2-disulfinoacetate
CID 88622078
trifluoro(methylsulfonyl)methane
CID 11215049
methanesulfonic acid;methylsulfanylmethane
CID 174896398
magnesium;sulfuric acid;carbonate
CID 174916086

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-2-sulfo-2-(trimethylazaniumyl)acetate?
The IUPAC name of 2-methylsulfonyl-2-sulfo-2-(trimethylazaniumyl)acetate (CID 19904866) is 2-methylsulfonyl-2-sulfo-2-(trimethylazaniumyl)acetate.
What is the SMILES notation for 2-methylsulfonyl-2-sulfo-2-(trimethylazaniumyl)acetate?
The canonical SMILES for 2-methylsulfonyl-2-sulfo-2-(trimethylazaniumyl)acetate is C[N+](C)(C)C(C(=O)[O-])(S(C)(=O)=O)S(=O)(=O)O.
What is the InChIKey of 2-methylsulfonyl-2-sulfo-2-(trimethylazaniumyl)acetate?
The InChIKey is CJXWUCUGQJURQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO7S2/c1-7(2,3)6(5(8)9,15(4,10)11)16(12,13)14/h1-4H3,(H-,8,9,12,13,14).
What are the key properties of 2-methylsulfonyl-2-sulfo-2-(trimethylazaniumyl)acetate?
2-methylsulfonyl-2-sulfo-2-(trimethylazaniumyl)acetate has a molecular weight of 275.30 g/mol, XLogP of -2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-2-sulfo-2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 19904866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).