2-(furan-2-ylmethylazaniumyl)ethanesulfonate

C7H11NO4S — CID 152758567

IUPAC2-(furan-2-ylmethylazaniumyl)ethanesulfonate
SMILESO=S(=O)([O-])CC[NH2+]Cc1ccco1
InChIInChI=1S/C7H11NO4S/c9-13(10,11)5-3-8-6-7-2-1-4-12-7/h1-2,4,8H,3,5-6H2,(H,9,10,11)
InChIKeyHKTRCFGIKAIPHE-UHFFFAOYSA-N
MW205.23 g/mol
LogP-1.11
Rot. Bonds5

About 2-(furan-2-ylmethylazaniumyl)ethanesulfonate

2-(furan-2-ylmethylazaniumyl)ethanesulfonate (PubChem CID 152758567) has the molecular formula C7H11NO4S and a molecular weight of 205.23 g/mol. Its IUPAC name is 2-(furan-2-ylmethylazaniumyl)ethanesulfonate.

Molecular Properties

Compound Name2-(furan-2-ylmethylazaniumyl)ethanesulfonate
PubChem CID152758567
Molecular FormulaC7H11NO4S
Molecular Weight205.23 g/mol
Exact Mass205.04
IUPAC Name2-(furan-2-ylmethylazaniumyl)ethanesulfonate
SMILESO=S(=O)([O-])CC[NH2+]Cc1ccco1
InChIInChI=1S/C7H11NO4S/c9-13(10,11)5-3-8-6-7-2-1-4-12-7/h1-2,4,8H,3,5-6H2,(H,9,10,11)
InChIKeyHKTRCFGIKAIPHE-UHFFFAOYSA-N
XLogP-1.11
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(furan-2-ylmethylazaniumyl)ethanesulfonate?
The IUPAC name of 2-(furan-2-ylmethylazaniumyl)ethanesulfonate (CID 152758567) is 2-(furan-2-ylmethylazaniumyl)ethanesulfonate.
What is the SMILES notation for 2-(furan-2-ylmethylazaniumyl)ethanesulfonate?
The canonical SMILES for 2-(furan-2-ylmethylazaniumyl)ethanesulfonate is O=S(=O)([O-])CC[NH2+]Cc1ccco1.
What is the InChIKey of 2-(furan-2-ylmethylazaniumyl)ethanesulfonate?
The InChIKey is HKTRCFGIKAIPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4S/c9-13(10,11)5-3-8-6-7-2-1-4-12-7/h1-2,4,8H,3,5-6H2,(H,9,10,11).
What are the key properties of 2-(furan-2-ylmethylazaniumyl)ethanesulfonate?
2-(furan-2-ylmethylazaniumyl)ethanesulfonate has a molecular weight of 205.23 g/mol, XLogP of -1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylazaniumyl)ethanesulfonate is sourced from PubChem (CID 152758567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).