3-methoxybenzenesulfonic acid;3-methylideneaziridin-2-one

C10H11NO5S — CID 174654419

IUPAC3-methoxybenzenesulfonic acid;3-methylideneaziridin-2-one
SMILESC=C1NC1=O.COc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C7H8O4S.C3H3NO/c1-11-6-3-2-4-7(5-6)12(8,9)10;1-2-3(5)4-2/h2-5H,1H3,(H,8,9,10);1H2,(H,4,5)
InChIKeyDDRADTKLEJZOSO-UHFFFAOYSA-N
MW257.27 g/mol
LogP0.57
Rot. Bonds2

About 3-methoxybenzenesulfonic acid;3-methylideneaziridin-2-one

3-methoxybenzenesulfonic acid;3-methylideneaziridin-2-one (PubChem CID 174654419) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is 3-methoxybenzenesulfonic acid;3-methylideneaziridin-2-one.

Molecular Properties

Compound Name3-methoxybenzenesulfonic acid;3-methylideneaziridin-2-one
PubChem CID174654419
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name3-methoxybenzenesulfonic acid;3-methylideneaziridin-2-one
SMILESC=C1NC1=O.COc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C7H8O4S.C3H3NO/c1-11-6-3-2-4-7(5-6)12(8,9)10;1-2-3(5)4-2/h2-5H,1H3,(H,8,9,10);1H2,(H,4,5)
InChIKeyDDRADTKLEJZOSO-UHFFFAOYSA-N
XLogP0.57
TPSA102.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-methoxybenzenesulfonic acid;3-methylideneaziridin-2-one 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

but-2-ene;3-methoxybenzenesulfonic acid
CID 175366995
dihydroxy-(3-methoxyphenyl)-methyl-λ4-sulfane
CID 58227638
3-methoxybenzenesulfonamide
CID 14763060
imino-(3-methoxyphenyl)-methyl-oxo-λ6-sulfane
CID 102433412
iron;6-methoxynaphthalene-2-sulfonic acid
CID 87610362
3-methoxybenzenesulfonamide;hydrochloride
CID 141115301
(3-methoxyphenyl)sulfonyl-methylazanide
CID 59280617
3-(3-methoxyphenyl)sulfonyl-1H-pyridazin-6-one
CID 46507902
1-(fluoromethylsulfonyl)-3-methoxybenzene
CID 84721809
CID 172849383
CID 172849383
ethane;1-(3-methoxyphenyl)sulfonylpiperidin-4-one
CID 143985284
3-(3-methoxyphenyl)sulfonylpropanoic acid
CID 16786519

Frequently Asked Questions

What is the IUPAC name of 3-methoxybenzenesulfonic acid;3-methylideneaziridin-2-one?
The IUPAC name of 3-methoxybenzenesulfonic acid;3-methylideneaziridin-2-one (CID 174654419) is 3-methoxybenzenesulfonic acid;3-methylideneaziridin-2-one.
What is the SMILES notation for 3-methoxybenzenesulfonic acid;3-methylideneaziridin-2-one?
The canonical SMILES for 3-methoxybenzenesulfonic acid;3-methylideneaziridin-2-one is C=C1NC1=O.COc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-methoxybenzenesulfonic acid;3-methylideneaziridin-2-one?
The InChIKey is DDRADTKLEJZOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S.C3H3NO/c1-11-6-3-2-4-7(5-6)12(8,9)10;1-2-3(5)4-2/h2-5H,1H3,(H,8,9,10);1H2,(H,4,5).
What are the key properties of 3-methoxybenzenesulfonic acid;3-methylideneaziridin-2-one?
3-methoxybenzenesulfonic acid;3-methylideneaziridin-2-one has a molecular weight of 257.27 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybenzenesulfonic acid;3-methylideneaziridin-2-one is sourced from PubChem (CID 174654419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).