1-[4-(2-oxopropyl)phenyl]ethylsulfamic acid

C11H15NO4S — CID 138522101

IUPAC1-[4-(2-oxopropyl)phenyl]ethylsulfamic acid
SMILESCC(=O)Cc1ccc(C(C)NS(=O)(=O)O)cc1
InChIInChI=1S/C11H15NO4S/c1-8(13)7-10-3-5-11(6-4-10)9(2)12-17(14,15)16/h3-6,9,12H,7H2,1-2H3,(H,14,15,16)
InChIKeySWHPQKHBRXOGOT-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.27
Rot. Bonds5

About 1-[4-(2-oxopropyl)phenyl]ethylsulfamic acid

1-[4-(2-oxopropyl)phenyl]ethylsulfamic acid (PubChem CID 138522101) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-[4-(2-oxopropyl)phenyl]ethylsulfamic acid.

Molecular Properties

Compound Name1-[4-(2-oxopropyl)phenyl]ethylsulfamic acid
PubChem CID138522101
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name1-[4-(2-oxopropyl)phenyl]ethylsulfamic acid
SMILESCC(=O)Cc1ccc(C(C)NS(=O)(=O)O)cc1
InChIInChI=1S/C11H15NO4S/c1-8(13)7-10-3-5-11(6-4-10)9(2)12-17(14,15)16/h3-6,9,12H,7H2,1-2H3,(H,14,15,16)
InChIKeySWHPQKHBRXOGOT-UHFFFAOYSA-N
XLogP1.27
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.27
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

1-[4-(1,3-difluoropropan-2-yl)phenyl]propan-2-one
CID 83885755
ethane;3-methyl-1-[4-(2-oxopropyl)phenyl]butan-2-one
CID 162736960
1-[4-[[4-[[4-(2-oxopropyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]propan-2-one
CID 159970988
2-[1-[4-(2-methylpropyl)phenyl]ethylsulfamoyl]propanoic acid
CID 61454832
1-[4-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-one
CID 106725005
1-[4-(3-hydroxybutyl)phenyl]propan-2-one
CID 117114950
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
tert-butyl 2-[4-[1-(hydroxyamino)ethyl]phenyl]acetate
CID 118421994
2-(4-chlorophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 8751569
2-(4-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 4878219
1-[4-(fluoromethyl)phenyl]propan-2-one
CID 84652370
1-[4-(iodomethyl)phenyl]propan-2-one
CID 20596365

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-oxopropyl)phenyl]ethylsulfamic acid?
The IUPAC name of 1-[4-(2-oxopropyl)phenyl]ethylsulfamic acid (CID 138522101) is 1-[4-(2-oxopropyl)phenyl]ethylsulfamic acid.
What is the SMILES notation for 1-[4-(2-oxopropyl)phenyl]ethylsulfamic acid?
The canonical SMILES for 1-[4-(2-oxopropyl)phenyl]ethylsulfamic acid is CC(=O)Cc1ccc(C(C)NS(=O)(=O)O)cc1.
What is the InChIKey of 1-[4-(2-oxopropyl)phenyl]ethylsulfamic acid?
The InChIKey is SWHPQKHBRXOGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-8(13)7-10-3-5-11(6-4-10)9(2)12-17(14,15)16/h3-6,9,12H,7H2,1-2H3,(H,14,15,16).
What are the key properties of 1-[4-(2-oxopropyl)phenyl]ethylsulfamic acid?
1-[4-(2-oxopropyl)phenyl]ethylsulfamic acid has a molecular weight of 257.31 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-oxopropyl)phenyl]ethylsulfamic acid is sourced from PubChem (CID 138522101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).