2-acetyloxy-2-amino-2-phenylethanesulfinic acid

C10H13NO4S — CID 57069998

IUPAC2-acetyloxy-2-amino-2-phenylethanesulfinic acid
SMILESCC(=O)OC(N)(CS(=O)O)c1ccccc1
InChIInChI=1S/C10H13NO4S/c1-8(12)15-10(11,7-16(13)14)9-5-3-2-4-6-9/h2-6H,7,11H2,1H3,(H,13,14)
InChIKeyHBCJTQRMAIOIIO-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.58
Rot. Bonds4

About 2-acetyloxy-2-amino-2-phenylethanesulfinic acid

2-acetyloxy-2-amino-2-phenylethanesulfinic acid (PubChem CID 57069998) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-acetyloxy-2-amino-2-phenylethanesulfinic acid.

Molecular Properties

Compound Name2-acetyloxy-2-amino-2-phenylethanesulfinic acid
PubChem CID57069998
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2-acetyloxy-2-amino-2-phenylethanesulfinic acid
SMILESCC(=O)OC(N)(CS(=O)O)c1ccccc1
InChIInChI=1S/C10H13NO4S/c1-8(12)15-10(11,7-16(13)14)9-5-3-2-4-6-9/h2-6H,7,11H2,1H3,(H,13,14)
InChIKeyHBCJTQRMAIOIIO-UHFFFAOYSA-N
XLogP0.58
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-acetyloxy-2-amino-2-phenylethanesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3-diamino-1,1,1-triphenylpropan-2-yl) acetate
CID 141429287
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
[[(E)-ethoxycarbonyldiazenyl]-diphenylmethyl] acetate
CID 5474376
[acetyloxy(diphenyl)methyl]-oxosulfanium
CID 174491893
3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid
CID 91042955
3-amino-3-phenylpentane-2,4-dione
CID 70119036
1-methylsulfinyl-2-phenylpropan-2-ol
CID 15013398
[(1S)-1-cyano-1-phenylpropyl] acetate
CID 102321496
tert-butyl acetate;trifluoromethylbenzene
CID 135377327
2-phenylpent-4-en-2-yl acetate
CID 15164764
2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid
CID 167352407

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-2-amino-2-phenylethanesulfinic acid?
The IUPAC name of 2-acetyloxy-2-amino-2-phenylethanesulfinic acid (CID 57069998) is 2-acetyloxy-2-amino-2-phenylethanesulfinic acid.
What is the SMILES notation for 2-acetyloxy-2-amino-2-phenylethanesulfinic acid?
The canonical SMILES for 2-acetyloxy-2-amino-2-phenylethanesulfinic acid is CC(=O)OC(N)(CS(=O)O)c1ccccc1.
What is the InChIKey of 2-acetyloxy-2-amino-2-phenylethanesulfinic acid?
The InChIKey is HBCJTQRMAIOIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-8(12)15-10(11,7-16(13)14)9-5-3-2-4-6-9/h2-6H,7,11H2,1H3,(H,13,14).
What are the key properties of 2-acetyloxy-2-amino-2-phenylethanesulfinic acid?
2-acetyloxy-2-amino-2-phenylethanesulfinic acid has a molecular weight of 243.28 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-2-amino-2-phenylethanesulfinic acid is sourced from PubChem (CID 57069998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).