6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol

C10H11ClF3NO3S — CID 118540477

IUPAC6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol
SMILESCC(C)(C(F)(F)F)S(=O)(=O)c1c(Cl)ccc(N)c1O
InChIInChI=1S/C10H11ClF3NO3S/c1-9(2,10(12,13)14)19(17,18)8-5(11)3-4-6(15)7(8)16/h3-4,16H,15H2,1-2H3
InChIKeyBPQMXZJAHNXGMY-UHFFFAOYSA-N
MW317.72 g/mol
LogP2.74
Rot. Bonds2

About 6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol

6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol (PubChem CID 118540477) has the molecular formula C10H11ClF3NO3S and a molecular weight of 317.72 g/mol. Its IUPAC name is 6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol.

Molecular Properties

Compound Name6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol
PubChem CID118540477
Molecular FormulaC10H11ClF3NO3S
Molecular Weight317.72 g/mol
Exact Mass317.01
IUPAC Name6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol
SMILESCC(C)(C(F)(F)F)S(=O)(=O)c1c(Cl)ccc(N)c1O
InChIInChI=1S/C10H11ClF3NO3S/c1-9(2,10(12,13)14)19(17,18)8-5(11)3-4-6(15)7(8)16/h3-4,16H,15H2,1-2H3
InChIKeyBPQMXZJAHNXGMY-UHFFFAOYSA-N
XLogP2.74
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol?
The IUPAC name of 6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol (CID 118540477) is 6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol.
What is the SMILES notation for 6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol?
The canonical SMILES for 6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol is CC(C)(C(F)(F)F)S(=O)(=O)c1c(Cl)ccc(N)c1O.
What is the InChIKey of 6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol?
The InChIKey is BPQMXZJAHNXGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3NO3S/c1-9(2,10(12,13)14)19(17,18)8-5(11)3-4-6(15)7(8)16/h3-4,16H,15H2,1-2H3.
What are the key properties of 6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol?
6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol has a molecular weight of 317.72 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol is sourced from PubChem (CID 118540477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).