chloromethyl(phenacyl)sulfamic acid

C9H10ClNO4S — CID 174477232

IUPACchloromethyl(phenacyl)sulfamic acid
SMILESO=C(CN(CCl)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C9H10ClNO4S/c10-7-11(16(13,14)15)6-9(12)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14,15)
InChIKeySDKSMBMMZNKWAQ-UHFFFAOYSA-N
MW263.70 g/mol
LogP1.17
Rot. Bonds5

About chloromethyl(phenacyl)sulfamic acid

chloromethyl(phenacyl)sulfamic acid (PubChem CID 174477232) has the molecular formula C9H10ClNO4S and a molecular weight of 263.70 g/mol. Its IUPAC name is chloromethyl(phenacyl)sulfamic acid.

Molecular Properties

Compound Namechloromethyl(phenacyl)sulfamic acid
PubChem CID174477232
Molecular FormulaC9H10ClNO4S
Molecular Weight263.70 g/mol
Exact Mass263.00
IUPAC Namechloromethyl(phenacyl)sulfamic acid
SMILESO=C(CN(CCl)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C9H10ClNO4S/c10-7-11(16(13,14)15)6-9(12)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14,15)
InChIKeySDKSMBMMZNKWAQ-UHFFFAOYSA-N
XLogP1.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.70
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N,N-diphenacylbenzenesulfonamide
CID 13015122
N-(benzenesulfonyl)-N-phenacylbenzenesulfonamide
CID 138760798
chlorobenzene;2-chloro-1-phenylethanone
CID 21408930
2-(N-hydroxyanilino)-1-phenylethanone
CID 12025652
CID 173152165
CID 173152165
4-chloro-N-methyl-N-phenacylbenzenesulfonamide
CID 58597544
benzoyl(sulfo)sulfamic acid
CID 54081519
2-[benzyl(phenacyl)amino]-1-phenylethanone;hydrobromide
CID 14149400
N-methyl-N-phenacylacetamide
CID 15482185
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
2-oxo-2-phenylethanesulfonamide
CID 13398961

Frequently Asked Questions

What is the IUPAC name of chloromethyl(phenacyl)sulfamic acid?
The IUPAC name of chloromethyl(phenacyl)sulfamic acid (CID 174477232) is chloromethyl(phenacyl)sulfamic acid.
What is the SMILES notation for chloromethyl(phenacyl)sulfamic acid?
The canonical SMILES for chloromethyl(phenacyl)sulfamic acid is O=C(CN(CCl)S(=O)(=O)O)c1ccccc1.
What is the InChIKey of chloromethyl(phenacyl)sulfamic acid?
The InChIKey is SDKSMBMMZNKWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4S/c10-7-11(16(13,14)15)6-9(12)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14,15).
What are the key properties of chloromethyl(phenacyl)sulfamic acid?
chloromethyl(phenacyl)sulfamic acid has a molecular weight of 263.70 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl(phenacyl)sulfamic acid is sourced from PubChem (CID 174477232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).