2-aminoethanol;azane;prop-2-enyl benzenesulfonate

C11H20N2O4S — CID 174507980

IUPAC2-aminoethanol;azane;prop-2-enyl benzenesulfonate
SMILESC=CCOS(=O)(=O)c1ccccc1.N.NCCO
InChIInChI=1S/C9H10O3S.C2H7NO.H3N/c1-2-8-12-13(10,11)9-6-4-3-5-7-9;3-1-2-4;/h2-7H,1,8H2;4H,1-3H2;1H3
InChIKeyZSUSIENUMZTFFW-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.68
Rot. Bonds5

About 2-aminoethanol;azane;prop-2-enyl benzenesulfonate

2-aminoethanol;azane;prop-2-enyl benzenesulfonate (PubChem CID 174507980) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-aminoethanol;azane;prop-2-enyl benzenesulfonate.

Molecular Properties

Compound Name2-aminoethanol;azane;prop-2-enyl benzenesulfonate
PubChem CID174507980
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name2-aminoethanol;azane;prop-2-enyl benzenesulfonate
SMILESC=CCOS(=O)(=O)c1ccccc1.N.NCCO
InChIInChI=1S/C9H10O3S.C2H7NO.H3N/c1-2-8-12-13(10,11)9-6-4-3-5-7-9;3-1-2-4;/h2-7H,1,8H2;4H,1-3H2;1H3
InChIKeyZSUSIENUMZTFFW-UHFFFAOYSA-N
XLogP0.68
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;azane;prop-2-enyl benzenesulfonate?
The IUPAC name of 2-aminoethanol;azane;prop-2-enyl benzenesulfonate (CID 174507980) is 2-aminoethanol;azane;prop-2-enyl benzenesulfonate.
What is the SMILES notation for 2-aminoethanol;azane;prop-2-enyl benzenesulfonate?
The canonical SMILES for 2-aminoethanol;azane;prop-2-enyl benzenesulfonate is C=CCOS(=O)(=O)c1ccccc1.N.NCCO.
What is the InChIKey of 2-aminoethanol;azane;prop-2-enyl benzenesulfonate?
The InChIKey is ZSUSIENUMZTFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S.C2H7NO.H3N/c1-2-8-12-13(10,11)9-6-4-3-5-7-9;3-1-2-4;/h2-7H,1,8H2;4H,1-3H2;1H3.
What are the key properties of 2-aminoethanol;azane;prop-2-enyl benzenesulfonate?
2-aminoethanol;azane;prop-2-enyl benzenesulfonate has a molecular weight of 276.36 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;azane;prop-2-enyl benzenesulfonate is sourced from PubChem (CID 174507980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).