4-[1-(dimethylamino)-2-fluoroethyl]benzenesulfonic acid

C10H14FNO3S — CID 156785136

IUPAC4-[1-(dimethylamino)-2-fluoroethyl]benzenesulfonic acid
SMILESCN(C)C(CF)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H14FNO3S/c1-12(2)10(7-11)8-3-5-9(6-4-8)16(13,14)15/h3-6,10H,7H2,1-2H3,(H,13,14,15)
InChIKeyLXDMEJVKQGCXQB-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.51
Rot. Bonds4

About 4-[1-(dimethylamino)-2-fluoroethyl]benzenesulfonic acid

4-[1-(dimethylamino)-2-fluoroethyl]benzenesulfonic acid (PubChem CID 156785136) has the molecular formula C10H14FNO3S and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-[1-(dimethylamino)-2-fluoroethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[1-(dimethylamino)-2-fluoroethyl]benzenesulfonic acid
PubChem CID156785136
Molecular FormulaC10H14FNO3S
Molecular Weight247.29 g/mol
Exact Mass247.07
IUPAC Name4-[1-(dimethylamino)-2-fluoroethyl]benzenesulfonic acid
SMILESCN(C)C(CF)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H14FNO3S/c1-12(2)10(7-11)8-3-5-9(6-4-8)16(13,14)15/h3-6,10H,7H2,1-2H3,(H,13,14,15)
InChIKeyLXDMEJVKQGCXQB-UHFFFAOYSA-N
XLogP1.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N,N',N',N",N"-hexamethylmethanetriamine;4-methylbenzenesulfonic acid
CID 90668256
4-(3-methylbutan-2-yl)benzenesulfonic acid
CID 89242305
potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride
CID 173449408
4-[4-(dimethylamino)anilino]benzenesulfonic acid
CID 22146835
4-[1-(ethylamino)-2,2-dimethylpropyl]benzenesulfonic acid
CID 139351120
4-(1-hydroxy-2-sulfanylethyl)benzenesulfonic acid
CID 176916176
1-[4-(benzenesulfonyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 145029124
4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid
CID 166731783
N-ethyl-N-methylethanamine;4-methylbenzenesulfonic acid
CID 71445382
4-methylbenzenesulfonic acid
CID 157221593
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluorobenzenesulfonamide
CID 20962685
4-(1-bromo-2,2,3,3-tetrafluorobutyl)benzenesulfonic acid
CID 175159231

Frequently Asked Questions

What is the IUPAC name of 4-[1-(dimethylamino)-2-fluoroethyl]benzenesulfonic acid?
The IUPAC name of 4-[1-(dimethylamino)-2-fluoroethyl]benzenesulfonic acid (CID 156785136) is 4-[1-(dimethylamino)-2-fluoroethyl]benzenesulfonic acid.
What is the SMILES notation for 4-[1-(dimethylamino)-2-fluoroethyl]benzenesulfonic acid?
The canonical SMILES for 4-[1-(dimethylamino)-2-fluoroethyl]benzenesulfonic acid is CN(C)C(CF)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[1-(dimethylamino)-2-fluoroethyl]benzenesulfonic acid?
The InChIKey is LXDMEJVKQGCXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO3S/c1-12(2)10(7-11)8-3-5-9(6-4-8)16(13,14)15/h3-6,10H,7H2,1-2H3,(H,13,14,15).
What are the key properties of 4-[1-(dimethylamino)-2-fluoroethyl]benzenesulfonic acid?
4-[1-(dimethylamino)-2-fluoroethyl]benzenesulfonic acid has a molecular weight of 247.29 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dimethylamino)-2-fluoroethyl]benzenesulfonic acid is sourced from PubChem (CID 156785136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).