2-formyloxybenzenesulfonate;trimethylazanium

C10H15NO5S — CID 141079522

IUPAC2-formyloxybenzenesulfonate;trimethylazanium
SMILESC[NH+](C)C.O=COc1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C7H6O5S.C3H9N/c8-5-12-6-3-1-2-4-7(6)13(9,10)11;1-4(2)3/h1-5H,(H,9,10,11);1-3H3
InChIKeyRVBFCCRDASKDJN-UHFFFAOYSA-N
MW261.30 g/mol
LogP-1.11
Rot. Bonds3

About 2-formyloxybenzenesulfonate;trimethylazanium

2-formyloxybenzenesulfonate;trimethylazanium (PubChem CID 141079522) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-formyloxybenzenesulfonate;trimethylazanium.

Molecular Properties

Compound Name2-formyloxybenzenesulfonate;trimethylazanium
PubChem CID141079522
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name2-formyloxybenzenesulfonate;trimethylazanium
SMILESC[NH+](C)C.O=COc1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C7H6O5S.C3H9N/c8-5-12-6-3-1-2-4-7(6)13(9,10)11;1-4(2)3/h1-5H,(H,9,10,11);1-3H3
InChIKeyRVBFCCRDASKDJN-UHFFFAOYSA-N
XLogP-1.11
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-formyloxybenzenesulfonate;trimethylazanium?
The IUPAC name of 2-formyloxybenzenesulfonate;trimethylazanium (CID 141079522) is 2-formyloxybenzenesulfonate;trimethylazanium.
What is the SMILES notation for 2-formyloxybenzenesulfonate;trimethylazanium?
The canonical SMILES for 2-formyloxybenzenesulfonate;trimethylazanium is C[NH+](C)C.O=COc1ccccc1S(=O)(=O)[O-].
What is the InChIKey of 2-formyloxybenzenesulfonate;trimethylazanium?
The InChIKey is RVBFCCRDASKDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5S.C3H9N/c8-5-12-6-3-1-2-4-7(6)13(9,10)11;1-4(2)3/h1-5H,(H,9,10,11);1-3H3.
What are the key properties of 2-formyloxybenzenesulfonate;trimethylazanium?
2-formyloxybenzenesulfonate;trimethylazanium has a molecular weight of 261.30 g/mol, XLogP of -1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyloxybenzenesulfonate;trimethylazanium is sourced from PubChem (CID 141079522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).