6-amino-3-chloro-2-[2-(dimethylamino)-1,1-difluoroethyl]sulfonylphenol

C10H13ClF2N2O3S — CID 118540572

IUPAC6-amino-3-chloro-2-[2-(dimethylamino)-1,1-difluoroethyl]sulfonylphenol
SMILESCN(C)CC(F)(F)S(=O)(=O)c1c(Cl)ccc(N)c1O
InChIInChI=1S/C10H13ClF2N2O3S/c1-15(2)5-10(12,13)19(17,18)9-6(11)3-4-7(14)8(9)16/h3-4,16H,5,14H2,1-2H3
InChIKeyHZURGSFBKMSGMS-UHFFFAOYSA-N
MW314.74 g/mol
LogP1.56
Rot. Bonds4

About 6-amino-3-chloro-2-[2-(dimethylamino)-1,1-difluoroethyl]sulfonylphenol

6-amino-3-chloro-2-[2-(dimethylamino)-1,1-difluoroethyl]sulfonylphenol (PubChem CID 118540572) has the molecular formula C10H13ClF2N2O3S and a molecular weight of 314.74 g/mol. Its IUPAC name is 6-amino-3-chloro-2-[2-(dimethylamino)-1,1-difluoroethyl]sulfonylphenol.

Molecular Properties

Compound Name6-amino-3-chloro-2-[2-(dimethylamino)-1,1-difluoroethyl]sulfonylphenol
PubChem CID118540572
Molecular FormulaC10H13ClF2N2O3S
Molecular Weight314.74 g/mol
Exact Mass314.03
IUPAC Name6-amino-3-chloro-2-[2-(dimethylamino)-1,1-difluoroethyl]sulfonylphenol
SMILESCN(C)CC(F)(F)S(=O)(=O)c1c(Cl)ccc(N)c1O
InChIInChI=1S/C10H13ClF2N2O3S/c1-15(2)5-10(12,13)19(17,18)9-6(11)3-4-7(14)8(9)16/h3-4,16H,5,14H2,1-2H3
InChIKeyHZURGSFBKMSGMS-UHFFFAOYSA-N
XLogP1.56
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-2-[2-(dimethylamino)-1,1-difluoroethyl]sulfonylphenol?
The IUPAC name of 6-amino-3-chloro-2-[2-(dimethylamino)-1,1-difluoroethyl]sulfonylphenol (CID 118540572) is 6-amino-3-chloro-2-[2-(dimethylamino)-1,1-difluoroethyl]sulfonylphenol.
What is the SMILES notation for 6-amino-3-chloro-2-[2-(dimethylamino)-1,1-difluoroethyl]sulfonylphenol?
The canonical SMILES for 6-amino-3-chloro-2-[2-(dimethylamino)-1,1-difluoroethyl]sulfonylphenol is CN(C)CC(F)(F)S(=O)(=O)c1c(Cl)ccc(N)c1O.
What is the InChIKey of 6-amino-3-chloro-2-[2-(dimethylamino)-1,1-difluoroethyl]sulfonylphenol?
The InChIKey is HZURGSFBKMSGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF2N2O3S/c1-15(2)5-10(12,13)19(17,18)9-6(11)3-4-7(14)8(9)16/h3-4,16H,5,14H2,1-2H3.
What are the key properties of 6-amino-3-chloro-2-[2-(dimethylamino)-1,1-difluoroethyl]sulfonylphenol?
6-amino-3-chloro-2-[2-(dimethylamino)-1,1-difluoroethyl]sulfonylphenol has a molecular weight of 314.74 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-chloro-2-[2-(dimethylamino)-1,1-difluoroethyl]sulfonylphenol is sourced from PubChem (CID 118540572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).