4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline

C9H13NO5S2 — CID 147476168

IUPAC4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline
SMILESC=S(=O)(O)OCCS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C9H13NO5S2/c1-16(11,12)15-6-7-17(13,14)9-4-2-8(10)3-5-9/h2-5H,1,6-7,10H2,(H,11,12)
InChIKeyFCSRLHUDXJOHPV-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.16
Rot. Bonds5

About 4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline

4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline (PubChem CID 147476168) has the molecular formula C9H13NO5S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline.

Molecular Properties

Compound Name4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline
PubChem CID147476168
Molecular FormulaC9H13NO5S2
Molecular Weight279.34 g/mol
Exact Mass279.02
IUPAC Name4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline
SMILESC=S(=O)(O)OCCS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C9H13NO5S2/c1-16(11,12)15-6-7-17(13,14)9-4-2-8(10)3-5-9/h2-5H,1,6-7,10H2,(H,11,12)
InChIKeyFCSRLHUDXJOHPV-UHFFFAOYSA-N
XLogP0.16
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline 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

4-(2-ethoxyethylsulfonyl)aniline
CID 61368221
2-(4-aminophenyl)sulfonylethyl sulfite
CID 174595239
3-(4-aminophenyl)sulfonylpropanamide
CID 61367837
4-[2-(3-methoxypropoxy)ethylsulfonyl]aniline
CID 103182208
4-[2-(4-methylphenoxy)ethylsulfonyl]aniline
CID 39398000
4-[2-(4-fluorophenoxy)ethylsulfonyl]aniline
CID 39404405
2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate
CID 54164384
2-[4-[(4-aminobenzoyl)amino]phenyl]sulfonylethanesulfonic acid
CID 11257609
4-(chloromethylsulfonyl)aniline
CID 12707626
1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835
4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline
CID 43444223
4-aminobenzenesulfonic acid;copper
CID 174792931

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline?
The IUPAC name of 4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline (CID 147476168) is 4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline.
What is the SMILES notation for 4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline?
The canonical SMILES for 4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline is C=S(=O)(O)OCCS(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline?
The InChIKey is FCSRLHUDXJOHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S2/c1-16(11,12)15-6-7-17(13,14)9-4-2-8(10)3-5-9/h2-5H,1,6-7,10H2,(H,11,12).
What are the key properties of 4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline?
4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline has a molecular weight of 279.34 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxyethylsulfonyl]aniline is sourced from PubChem (CID 147476168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).