3-(2-acetyloxyethylamino)propane-1-sulfonic acid

C7H15NO5S — CID 12643429

IUPAC3-(2-acetyloxyethylamino)propane-1-sulfonic acid
SMILESCC(=O)OCCNCCCS(=O)(=O)O
InChIInChI=1S/C7H15NO5S/c1-7(9)13-5-4-8-3-2-6-14(10,11)12/h8H,2-6H2,1H3,(H,10,11,12)
InChIKeyOCEYAYPSSYJGMX-UHFFFAOYSA-N
MW225.27 g/mol
LogP-0.58
Rot. Bonds7

About 3-(2-acetyloxyethylamino)propane-1-sulfonic acid

3-(2-acetyloxyethylamino)propane-1-sulfonic acid (PubChem CID 12643429) has the molecular formula C7H15NO5S and a molecular weight of 225.27 g/mol. Its IUPAC name is 3-(2-acetyloxyethylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-acetyloxyethylamino)propane-1-sulfonic acid
PubChem CID12643429
Molecular FormulaC7H15NO5S
Molecular Weight225.27 g/mol
Exact Mass225.07
IUPAC Name3-(2-acetyloxyethylamino)propane-1-sulfonic acid
SMILESCC(=O)OCCNCCCS(=O)(=O)O
InChIInChI=1S/C7H15NO5S/c1-7(9)13-5-4-8-3-2-6-14(10,11)12/h8H,2-6H2,1H3,(H,10,11,12)
InChIKeyOCEYAYPSSYJGMX-UHFFFAOYSA-N
XLogP-0.58
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

CID 172829845
CID 172829845
acetic acid;2-[2-(butylamino)ethylamino]ethyl acetate
CID 162327339
3-(2-aminoethylamino)propane-1-sulfonic acid;azane
CID 175205538
3-(17-aminoheptadecylamino)propane-1-sulfonic acid
CID 88797991
2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium
CID 58841216
2-(acetyloxymethylamino)ethyl acetate
CID 87473445
3-(butylamino)propyl acetate
CID 82532357
2-(2-acetyloxyethylamino)ethyl propanoate
CID 89063428
3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid
CID 172808172
6-(3-ethoxypropylamino)hexane-1-sulfonic acid
CID 151406312
3-(6-chlorohexylamino)propane-1-sulfonic acid
CID 150387365
4-(17-aminoheptadecylamino)butane-1-sulfonic acid
CID 21316228

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyloxyethylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(2-acetyloxyethylamino)propane-1-sulfonic acid (CID 12643429) is 3-(2-acetyloxyethylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-acetyloxyethylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-acetyloxyethylamino)propane-1-sulfonic acid is CC(=O)OCCNCCCS(=O)(=O)O.
What is the InChIKey of 3-(2-acetyloxyethylamino)propane-1-sulfonic acid?
The InChIKey is OCEYAYPSSYJGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO5S/c1-7(9)13-5-4-8-3-2-6-14(10,11)12/h8H,2-6H2,1H3,(H,10,11,12).
What are the key properties of 3-(2-acetyloxyethylamino)propane-1-sulfonic acid?
3-(2-acetyloxyethylamino)propane-1-sulfonic acid has a molecular weight of 225.27 g/mol, XLogP of -0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyloxyethylamino)propane-1-sulfonic acid is sourced from PubChem (CID 12643429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).