benzenesulfonic acid;N-methylacetamide

C9H13NO4S — CID 174615410

IUPACbenzenesulfonic acid;N-methylacetamide
SMILESCNC(C)=O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C3H7NO/c7-10(8,9)6-4-2-1-3-5-6;1-3(5)4-2/h1-5H,(H,7,8,9);1-2H3,(H,4,5)
InChIKeyWYXWJZYMRUUHDQ-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.69
Rot. Bonds1

About benzenesulfonic acid;N-methylacetamide

benzenesulfonic acid;N-methylacetamide (PubChem CID 174615410) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is benzenesulfonic acid;N-methylacetamide.

Molecular Properties

Compound Namebenzenesulfonic acid;N-methylacetamide
PubChem CID174615410
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Namebenzenesulfonic acid;N-methylacetamide
SMILESCNC(C)=O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C3H7NO/c7-10(8,9)6-4-2-1-3-5-6;1-3(5)4-2/h1-5H,(H,7,8,9);1-2H3,(H,4,5)
InChIKeyWYXWJZYMRUUHDQ-UHFFFAOYSA-N
XLogP0.69
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;N-methylacetamide?
The IUPAC name of benzenesulfonic acid;N-methylacetamide (CID 174615410) is benzenesulfonic acid;N-methylacetamide.
What is the SMILES notation for benzenesulfonic acid;N-methylacetamide?
The canonical SMILES for benzenesulfonic acid;N-methylacetamide is CNC(C)=O.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;N-methylacetamide?
The InChIKey is WYXWJZYMRUUHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.C3H7NO/c7-10(8,9)6-4-2-1-3-5-6;1-3(5)4-2/h1-5H,(H,7,8,9);1-2H3,(H,4,5).
What are the key properties of benzenesulfonic acid;N-methylacetamide?
benzenesulfonic acid;N-methylacetamide has a molecular weight of 231.27 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;N-methylacetamide is sourced from PubChem (CID 174615410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).