6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-ethylsulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole

C62H69Cl5F9N5O11S5 — CID 159268163

IUPAC6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-ethylsulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole
SMILESCC(C)(C(F)(F)F)S(=O)(=O)c1c(Cl)ccc(N)c1O.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(C)(C)C(F)(F)F)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S)c2o1.CC(C)(C)c1nc2ccc(Cl)c(SCC(F)(F)F)c2o1.CCS(=O)(=O)c1c(Cl)ccc2nc(C(C)(C)C)oc12
InChIInChI=1S/C15H17ClF3NO3S.C13H13ClF3NOS.C13H16ClNO3S.C11H12ClNOS.C10H11ClF3NO3S/c1-13(2,3)12-20-9-7-6-8(16)11(10(9)23-12)24(21,22)14(4,5)15(17,18)19;1-12(2,3)11-18-8-5-4-7(14)10(9(8)19-11)20-6-13(15,16)17;1-5-19(16,17)11-8(14)6-7-9-10(11)18-12(15-9)13(2,3)4;1-11(2,3)10-13-7-5-4-6(12)9(15)8(7)14-10;1-9(2,10(12,13)14)19(17,18)8-5(11)3-4-6(15)7(8)16/h6-7H,1-5H3;4-5H,6H2,1-3H3;6-7H,5H2,1-4H3;4-5,15H,1-3H3;3-4,16H,15H2,1-2H3
InChIKeyKXJGXROUOYCFRJ-UHFFFAOYSA-N
MW1568.84 g/mol
LogP20.71
Rot. Bonds8

About 6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-ethylsulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole

6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-ethylsulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole (PubChem CID 159268163) has the molecular formula C62H69Cl5F9N5O11S5 and a molecular weight of 1568.84 g/mol. Its IUPAC name is 6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-ethylsulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-ethylsulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole
PubChem CID159268163
Molecular FormulaC62H69Cl5F9N5O11S5
Molecular Weight1568.84 g/mol
Exact Mass1565.19
IUPAC Name6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-ethylsulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole
SMILESCC(C)(C(F)(F)F)S(=O)(=O)c1c(Cl)ccc(N)c1O.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(C)(C)C(F)(F)F)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S)c2o1.CC(C)(C)c1nc2ccc(Cl)c(SCC(F)(F)F)c2o1.CCS(=O)(=O)c1c(Cl)ccc2nc(C(C)(C)C)oc12
InChIInChI=1S/C15H17ClF3NO3S.C13H13ClF3NOS.C13H16ClNO3S.C11H12ClNOS.C10H11ClF3NO3S/c1-13(2,3)12-20-9-7-6-8(16)11(10(9)23-12)24(21,22)14(4,5)15(17,18)19;1-12(2,3)11-18-8-5-4-7(14)10(9(8)19-11)20-6-13(15,16)17;1-5-19(16,17)11-8(14)6-7-9-10(11)18-12(15-9)13(2,3)4;1-11(2,3)10-13-7-5-4-6(12)9(15)8(7)14-10;1-9(2,10(12,13)14)19(17,18)8-5(11)3-4-6(15)7(8)16/h6-7H,1-5H3;4-5H,6H2,1-3H3;6-7H,5H2,1-4H3;4-5,15H,1-3H3;3-4,16H,15H2,1-2H3
InChIKeyKXJGXROUOYCFRJ-UHFFFAOYSA-N
XLogP20.71
TPSA252.79 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001568.84
LogP ≤ 520.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-ethylsulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole with MolForge

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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;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-ethylsulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole?
The IUPAC name of 6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-ethylsulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole (CID 159268163) is 6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-ethylsulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole.
What is the SMILES notation for 6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-ethylsulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole?
The canonical SMILES for 6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-ethylsulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole is CC(C)(C(F)(F)F)S(=O)(=O)c1c(Cl)ccc(N)c1O.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(C)(C)C(F)(F)F)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S)c2o1.CC(C)(C)c1nc2ccc(Cl)c(SCC(F)(F)F)c2o1.CCS(=O)(=O)c1c(Cl)ccc2nc(C(C)(C)C)oc12.
What is the InChIKey of 6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-ethylsulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole?
The InChIKey is KXJGXROUOYCFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO3S.C13H13ClF3NOS.C13H16ClNO3S.C11H12ClNOS.C10H11ClF3NO3S/c1-13(2,3)12-20-9-7-6-8(16)11(10(9)23-12)24(21,22)14(4,5)15(17,18)19;1-12(2,3)11-18-8-5-4-7(14)10(9(8)19-11)20-6-13(15,16)17;1-5-19(16,17)11-8(14)6-7-9-10(11)18-12(15-9)13(2,3)4;1-11(2,3)10-13-7-5-4-6(12)9(15)8(7)14-10;1-9(2,10(12,13)14)19(17,18)8-5(11)3-4-6(15)7(8)16/h6-7H,1-5H3;4-5H,6H2,1-3H3;6-7H,5H2,1-4H3;4-5,15H,1-3H3;3-4,16H,15H2,1-2H3.
What are the key properties of 6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-ethylsulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole?
6-amino-3-chloro-2-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-ethylsulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole has a molecular weight of 1568.84 g/mol, XLogP of 20.71, 8 rotatable bonds, 3 hydrogen bond donors, and 18 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;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-ethylsulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(2,2,2-trifluoroethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole is sourced from PubChem (CID 159268163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).