1-aminopropan-2-ol;prop-2-enyl hydrogen sulfate

C6H15NO5S — CID 88624304

IUPAC1-aminopropan-2-ol;prop-2-enyl hydrogen sulfate
SMILESC=CCOS(=O)(=O)O.CC(O)CN
InChIInChI=1S/C3H9NO.C3H6O4S/c1-3(5)2-4;1-2-3-7-8(4,5)6/h3,5H,2,4H2,1H3;2H,1,3H2,(H,4,5,6)
InChIKeySGXDNVZGXNYZQY-UHFFFAOYSA-N
MW213.25 g/mol
LogP-0.68
Rot. Bonds4

About 1-aminopropan-2-ol;prop-2-enyl hydrogen sulfate

1-aminopropan-2-ol;prop-2-enyl hydrogen sulfate (PubChem CID 88624304) has the molecular formula C6H15NO5S and a molecular weight of 213.25 g/mol. Its IUPAC name is 1-aminopropan-2-ol;prop-2-enyl hydrogen sulfate.

Molecular Properties

Compound Name1-aminopropan-2-ol;prop-2-enyl hydrogen sulfate
PubChem CID88624304
Molecular FormulaC6H15NO5S
Molecular Weight213.25 g/mol
Exact Mass213.07
IUPAC Name1-aminopropan-2-ol;prop-2-enyl hydrogen sulfate
SMILESC=CCOS(=O)(=O)O.CC(O)CN
InChIInChI=1S/C3H9NO.C3H6O4S/c1-3(5)2-4;1-2-3-7-8(4,5)6/h3,5H,2,4H2,1H3;2H,1,3H2,(H,4,5,6)
InChIKeySGXDNVZGXNYZQY-UHFFFAOYSA-N
XLogP-0.68
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-2-ol;prop-2-enyl hydrogen sulfate?
The IUPAC name of 1-aminopropan-2-ol;prop-2-enyl hydrogen sulfate (CID 88624304) is 1-aminopropan-2-ol;prop-2-enyl hydrogen sulfate.
What is the SMILES notation for 1-aminopropan-2-ol;prop-2-enyl hydrogen sulfate?
The canonical SMILES for 1-aminopropan-2-ol;prop-2-enyl hydrogen sulfate is C=CCOS(=O)(=O)O.CC(O)CN.
What is the InChIKey of 1-aminopropan-2-ol;prop-2-enyl hydrogen sulfate?
The InChIKey is SGXDNVZGXNYZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO.C3H6O4S/c1-3(5)2-4;1-2-3-7-8(4,5)6/h3,5H,2,4H2,1H3;2H,1,3H2,(H,4,5,6).
What are the key properties of 1-aminopropan-2-ol;prop-2-enyl hydrogen sulfate?
1-aminopropan-2-ol;prop-2-enyl hydrogen sulfate has a molecular weight of 213.25 g/mol, XLogP of -0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropan-2-ol;prop-2-enyl hydrogen sulfate is sourced from PubChem (CID 88624304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).