2-(2-anilinoacetyl)oxyethanesulfonic acid

C10H13NO5S — CID 129061862

IUPAC2-(2-anilinoacetyl)oxyethanesulfonic acid
SMILESO=C(CNc1ccccc1)OCCS(=O)(=O)O
InChIInChI=1S/C10H13NO5S/c12-10(16-6-7-17(13,14)15)8-11-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,13,14,15)
InChIKeyCHJSZNDWLDVHNV-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.53
Rot. Bonds6

About 2-(2-anilinoacetyl)oxyethanesulfonic acid

2-(2-anilinoacetyl)oxyethanesulfonic acid (PubChem CID 129061862) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-(2-anilinoacetyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name2-(2-anilinoacetyl)oxyethanesulfonic acid
PubChem CID129061862
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name2-(2-anilinoacetyl)oxyethanesulfonic acid
SMILESO=C(CNc1ccccc1)OCCS(=O)(=O)O
InChIInChI=1S/C10H13NO5S/c12-10(16-6-7-17(13,14)15)8-11-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,13,14,15)
InChIKeyCHJSZNDWLDVHNV-UHFFFAOYSA-N
XLogP0.53
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptyl 2-anilinoacetate
CID 61302862
2-ethylbutyl 2-anilinoacetate
CID 114208440
2-anilinoacetic acid;hydrazine
CID 67393863
(4-chlorophenyl)methyl 2-anilinoacetate
CID 65127190
methanamine;2-methoxycarbonyloxyethanesulfonic acid;naphthalene
CID 157087220
propyl 2-(3-chloroanilino)acetate
CID 60835010
4-oxo-4-(2-sulfoethoxy)butanoic acid
CID 129061829
propyl 2-(4-hydroxyanilino)acetate
CID 22630351
2-methoxyethyl 2-(4-chloroanilino)acetate
CID 61302455
2-(benzenesulfonyl)ethyl N-phenylcarbamate
CID 14081594
[tert-butyl(dimethyl)silyl] 2-anilinoacetate
CID 69047191
1-O-(2-anilinoacetyl) 4-O-methyl (2S)-2-aminobutanedioate
CID 57220161

Frequently Asked Questions

What is the IUPAC name of 2-(2-anilinoacetyl)oxyethanesulfonic acid?
The IUPAC name of 2-(2-anilinoacetyl)oxyethanesulfonic acid (CID 129061862) is 2-(2-anilinoacetyl)oxyethanesulfonic acid.
What is the SMILES notation for 2-(2-anilinoacetyl)oxyethanesulfonic acid?
The canonical SMILES for 2-(2-anilinoacetyl)oxyethanesulfonic acid is O=C(CNc1ccccc1)OCCS(=O)(=O)O.
What is the InChIKey of 2-(2-anilinoacetyl)oxyethanesulfonic acid?
The InChIKey is CHJSZNDWLDVHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c12-10(16-6-7-17(13,14)15)8-11-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,13,14,15).
What are the key properties of 2-(2-anilinoacetyl)oxyethanesulfonic acid?
2-(2-anilinoacetyl)oxyethanesulfonic acid has a molecular weight of 259.28 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilinoacetyl)oxyethanesulfonic acid is sourced from PubChem (CID 129061862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).