2-(oxan-4-ylamino)ethanesulfonate

C7H14NO4S- — CID 153294193

IUPAC2-(oxan-4-ylamino)ethanesulfonate
SMILESO=S(=O)([O-])CCNC1CCOCC1
InChIInChI=1S/C7H15NO4S/c9-13(10,11)6-3-8-7-1-4-12-5-2-7/h7-8H,1-6H2,(H,9,10,11)/p-1
InChIKeyGJVCGWLTBGHQNW-UHFFFAOYSA-M
MW208.26 g/mol
LogP-0.70
Rot. Bonds4

About 2-(oxan-4-ylamino)ethanesulfonate

2-(oxan-4-ylamino)ethanesulfonate (PubChem CID 153294193) has the molecular formula C7H14NO4S- and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-(oxan-4-ylamino)ethanesulfonate.

Molecular Properties

Compound Name2-(oxan-4-ylamino)ethanesulfonate
PubChem CID153294193
Molecular FormulaC7H14NO4S-
Molecular Weight208.26 g/mol
Exact Mass208.06
IUPAC Name2-(oxan-4-ylamino)ethanesulfonate
SMILESO=S(=O)([O-])CCNC1CCOCC1
InChIInChI=1S/C7H15NO4S/c9-13(10,11)6-3-8-7-1-4-12-5-2-7/h7-8H,1-6H2,(H,9,10,11)/p-1
InChIKeyGJVCGWLTBGHQNW-UHFFFAOYSA-M
XLogP-0.70
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylamino)ethanesulfonate?
The IUPAC name of 2-(oxan-4-ylamino)ethanesulfonate (CID 153294193) is 2-(oxan-4-ylamino)ethanesulfonate.
What is the SMILES notation for 2-(oxan-4-ylamino)ethanesulfonate?
The canonical SMILES for 2-(oxan-4-ylamino)ethanesulfonate is O=S(=O)([O-])CCNC1CCOCC1.
What is the InChIKey of 2-(oxan-4-ylamino)ethanesulfonate?
The InChIKey is GJVCGWLTBGHQNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15NO4S/c9-13(10,11)6-3-8-7-1-4-12-5-2-7/h7-8H,1-6H2,(H,9,10,11)/p-1.
What are the key properties of 2-(oxan-4-ylamino)ethanesulfonate?
2-(oxan-4-ylamino)ethanesulfonate has a molecular weight of 208.26 g/mol, XLogP of -0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylamino)ethanesulfonate is sourced from PubChem (CID 153294193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).