4-(2-methylbutan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]phenolate

C19H19F3NO5S- — CID 176641512

IUPAC4-(2-methylbutan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]phenolate
SMILESCCC(C)(C)c1ccc([O-])c(C(=O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C19H20F3NO5S/c1-4-18(2,3)12-5-10-16(24)15(11-12)17(25)23-29(26,27)14-8-6-13(7-9-14)28-19(20,21)22/h5-11,24H,4H2,1-3H3,(H,23,25)/p-1
InChIKeyOJRHSOBUJQNAHN-UHFFFAOYSA-M
MW430.42 g/mol
LogP3.47
Rot. Bonds6

About 4-(2-methylbutan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]phenolate

4-(2-methylbutan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]phenolate (PubChem CID 176641512) has the molecular formula C19H19F3NO5S- and a molecular weight of 430.42 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]phenolate.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]phenolate
PubChem CID176641512
Molecular FormulaC19H19F3NO5S-
Molecular Weight430.42 g/mol
Exact Mass430.09
IUPAC Name4-(2-methylbutan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]phenolate
SMILESCCC(C)(C)c1ccc([O-])c(C(=O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C19H20F3NO5S/c1-4-18(2,3)12-5-10-16(24)15(11-12)17(25)23-29(26,27)14-8-6-13(7-9-14)28-19(20,21)22/h5-11,24H,4H2,1-3H3,(H,23,25)/p-1
InChIKeyOJRHSOBUJQNAHN-UHFFFAOYSA-M
XLogP3.47
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-carboxy-4-(trifluoromethoxy)phenolate
CID 54711457
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 2473183
diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
CID 3716840
N-tert-butyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]benzamide
CID 17154391
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3543365
5-chloro-1-(4-chlorophenyl)-3-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylpyrazole-4-carboxamide
CID 177451903
4-(trifluoromethoxy)benzenesulfonohydrazide
CID 2744727
N-hydroxy-2-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]acetamide
CID 58835324
N-(4-ethylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154312
ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate
CID 2809519
2-(2-methylbutan-2-yl)-5-(trifluoromethoxy)pyridine
CID 146439449
4-(propan-2-ylsulfamoyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 24575991

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]phenolate?
The IUPAC name of 4-(2-methylbutan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]phenolate (CID 176641512) is 4-(2-methylbutan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]phenolate.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]phenolate?
The canonical SMILES for 4-(2-methylbutan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]phenolate is CCC(C)(C)c1ccc([O-])c(C(=O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 4-(2-methylbutan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]phenolate?
The InChIKey is OJRHSOBUJQNAHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20F3NO5S/c1-4-18(2,3)12-5-10-16(24)15(11-12)17(25)23-29(26,27)14-8-6-13(7-9-14)28-19(20,21)22/h5-11,24H,4H2,1-3H3,(H,23,25)/p-1.
What are the key properties of 4-(2-methylbutan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]phenolate?
4-(2-methylbutan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]phenolate has a molecular weight of 430.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]phenolate is sourced from PubChem (CID 176641512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).