[4-(dimethylsulfamoyl)phenyl]methanesulfonic acid

C9H13NO5S2 — CID 175413171

IUPAC[4-(dimethylsulfamoyl)phenyl]methanesulfonic acid
SMILESCN(C)S(=O)(=O)c1ccc(CS(=O)(=O)O)cc1
InChIInChI=1S/C9H13NO5S2/c1-10(2)17(14,15)9-5-3-8(4-6-9)7-16(11,12)13/h3-6H,7H2,1-2H3,(H,11,12,13)
InChIKeyLFUQXCPYICBIPR-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.32
Rot. Bonds4

About [4-(dimethylsulfamoyl)phenyl]methanesulfonic acid

[4-(dimethylsulfamoyl)phenyl]methanesulfonic acid (PubChem CID 175413171) has the molecular formula C9H13NO5S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is [4-(dimethylsulfamoyl)phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-(dimethylsulfamoyl)phenyl]methanesulfonic acid
PubChem CID175413171
Molecular FormulaC9H13NO5S2
Molecular Weight279.34 g/mol
Exact Mass279.02
IUPAC Name[4-(dimethylsulfamoyl)phenyl]methanesulfonic acid
SMILESCN(C)S(=O)(=O)c1ccc(CS(=O)(=O)O)cc1
InChIInChI=1S/C9H13NO5S2/c1-10(2)17(14,15)9-5-3-8(4-6-9)7-16(11,12)13/h3-6H,7H2,1-2H3,(H,11,12,13)
InChIKeyLFUQXCPYICBIPR-UHFFFAOYSA-N
XLogP0.32
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-(2-methylpropyl)benzenesulfonamide
CID 14574391
4-(2,2-dimethylpropyl)-N,N-dimethylbenzenesulfonamide
CID 59667875
4-(2-hydroxybutyl)-N,N-dimethylbenzenesulfonamide
CID 55163578
4-(2-chloropropyl)-N,N-dimethylbenzenesulfonamide
CID 63205177
[4-(dimethylsulfamoyl)phenyl] hydrogen sulfate
CID 156503905
4-(bromomethyl)benzenesulfonyl chloride;4-(bromomethyl)-N,N-dimethylbenzenesulfonamide
CID 161423385
tert-butyl N-[[4-(dimethylsulfamoyl)phenyl]methyl]carbamate
CID 69244104
CID 90391328
CID 90391328
4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 16784503
N,N-dimethyl-4-[3-methyl-2-(methylamino)butyl]benzenesulfonamide
CID 63202313
phenylmethanesulfonic acid;phosphane
CID 173374603
alumane;phenylmethanesulfonic acid
CID 174435213

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylsulfamoyl)phenyl]methanesulfonic acid?
The IUPAC name of [4-(dimethylsulfamoyl)phenyl]methanesulfonic acid (CID 175413171) is [4-(dimethylsulfamoyl)phenyl]methanesulfonic acid.
What is the SMILES notation for [4-(dimethylsulfamoyl)phenyl]methanesulfonic acid?
The canonical SMILES for [4-(dimethylsulfamoyl)phenyl]methanesulfonic acid is CN(C)S(=O)(=O)c1ccc(CS(=O)(=O)O)cc1.
What is the InChIKey of [4-(dimethylsulfamoyl)phenyl]methanesulfonic acid?
The InChIKey is LFUQXCPYICBIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S2/c1-10(2)17(14,15)9-5-3-8(4-6-9)7-16(11,12)13/h3-6H,7H2,1-2H3,(H,11,12,13).
What are the key properties of [4-(dimethylsulfamoyl)phenyl]methanesulfonic acid?
[4-(dimethylsulfamoyl)phenyl]methanesulfonic acid has a molecular weight of 279.34 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylsulfamoyl)phenyl]methanesulfonic acid is sourced from PubChem (CID 175413171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).