6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropan-1-ol;[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropyl] trifluoromethanesulfonate;2-tert-butyl-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-2-methylpropanoate;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropanoate

C101H127Cl7F5N7O25S8 — CID 157135808

About 6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropan-1-ol;[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropyl] trifluoromethanesulfonate;2-tert-butyl-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-2-methylpropanoate;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropanoate

6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropan-1-ol;[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropyl] trifluoromethanesulfonate;2-tert-butyl-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-2-methylpropanoate;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropanoate (PubChem CID 157135808) has the molecular formula C101H127Cl7F5N7O25S8 and a molecular weight of 2438.85 g/mol. Its IUPAC name is 6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropan-1-ol;[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropyl] trifluoromethanesulfonate;2-tert-butyl-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-2-methylpropanoate;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: 6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropan-1-ol;[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropyl] trifluoromethanesulfonate;2-tert-butyl-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-2-methylpropanoate;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropanoate
• PubChem CID: 157135808
• Molecular Formula: C101H127Cl7F5N7O25S8
• Molecular Weight: 2438.85 g/mol
• Exact Mass: 2433.44
• IUPAC Name: 6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropan-1-ol;[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropyl] trifluoromethanesulfonate;2-tert-butyl-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-2-methylpropanoate;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropanoate
• SMILES: CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(C)(C)CF)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(C)(C)CO)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(C)(C)COS(=O)(=O)C(F)(F)F)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S)c2o1.CC(C)(CF)S(=O)(=O)c1c(Cl)ccc(N)c1O.CCOC(=O)C(C)(C)S(=O)(=O)c1c(Cl)ccc2nc(C(C)(C)C)oc12.CCOC(=O)C(C)(C)Sc1c(Cl)ccc2nc(C(C)(C)C)oc12
• InChI: InChI=1S/C17H22ClNO5S.C17H22ClNO3S.C16H19ClF3NO6S2.C15H19ClFNO3S.C15H20ClNO4S.C11H12ClNOS.C10H13ClFNO3S/c1-7-23-15(20)17(5,6)25(21,22)13-10(18)8-9-11-12(13)24-14(19-11)16(2,3)4;1-7-21-15(20)17(5,6)23-13-10(18)8-9-11-12(13)22-14(19-11)16(2,3)4;1-14(2,3)13-21-10-7-6-9(17)12(11(10)27-13)28(22,23)15(4,5)8-26-29(24,25)16(18,19)20;1-14(2,3)13-18-10-7-6-9(16)12(11(10)21-13)22(19,20)15(4,5)8-17;1-14(2,3)13-17-10-7-6-9(16)12(11(10)21-13)22(19,20)15(4,5)8-18;1-11(2,3)10-13-7-5-4-6(12)9(15)8(7)14-10;1-10(2,5-12)17(15,16)9-6(11)3-4-7(13)8(9)14/h8-9H,7H2,1-6H3;8-9H,7H2,1-6H3;6-7H,8H2,1-5H3;6-7H,8H2,1-5H3;6-7,18H,8H2,1-5H3;4-5,15H,1-3H3;3-4,14H,5,13H2,1-2H3
• InChIKey: AJPKJHVLRLLHEE-UHFFFAOYSA-N
• XLogP: 27.14
• TPSA: 489.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2438.85
LogP ≤ 5	27.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropan-1-ol;[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropyl] trifluoromethanesulfonate;2-tert-butyl-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-2-methylpropanoate;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropanoate?

The IUPAC name of 6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropan-1-ol;[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropyl] trifluoromethanesulfonate;2-tert-butyl-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-2-methylpropanoate;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropanoate (CID 157135808) is 6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropan-1-ol;[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropyl] trifluoromethanesulfonate;2-tert-butyl-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-2-methylpropanoate;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropanoate.

What is the SMILES notation for 6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropan-1-ol;[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropyl] trifluoromethanesulfonate;2-tert-butyl-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-2-methylpropanoate;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropanoate?

The canonical SMILES for 6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropan-1-ol;[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropyl] trifluoromethanesulfonate;2-tert-butyl-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-2-methylpropanoate;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropanoate is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(C)(C)CF)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(C)(C)CO)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(C)(C)COS(=O)(=O)C(F)(F)F)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S)c2o1.CC(C)(CF)S(=O)(=O)c1c(Cl)ccc(N)c1O.CCOC(=O)C(C)(C)S(=O)(=O)c1c(Cl)ccc2nc(C(C)(C)C)oc12.CCOC(=O)C(C)(C)Sc1c(Cl)ccc2nc(C(C)(C)C)oc12.

What is the InChIKey of 6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropan-1-ol;[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropyl] trifluoromethanesulfonate;2-tert-butyl-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-2-methylpropanoate;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropanoate?

The InChIKey is AJPKJHVLRLLHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO5S.C17H22ClNO3S.C16H19ClF3NO6S2.C15H19ClFNO3S.C15H20ClNO4S.C11H12ClNOS.C10H13ClFNO3S/c1-7-23-15(20)17(5,6)25(21,22)13-10(18)8-9-11-12(13)24-14(19-11)16(2,3)4;1-7-21-15(20)17(5,6)23-13-10(18)8-9-11-12(13)22-14(19-11)16(2,3)4;1-14(2,3)13-21-10-7-6-9(17)12(11(10)27-13)28(22,23)15(4,5)8-26-29(24,25)16(18,19)20;1-14(2,3)13-18-10-7-6-9(16)12(11(10)21-13)22(19,20)15(4,5)8-17;1-14(2,3)13-17-10-7-6-9(16)12(11(10)21-13)22(19,20)15(4,5)8-18;1-11(2,3)10-13-7-5-4-6(12)9(15)8(7)14-10;1-10(2,5-12)17(15,16)9-6(11)3-4-7(13)8(9)14/h8-9H,7H2,1-6H3;8-9H,7H2,1-6H3;6-7H,8H2,1-5H3;6-7H,8H2,1-5H3;6-7,18H,8H2,1-5H3;4-5,15H,1-3H3;3-4,14H,5,13H2,1-2H3.

What are the key properties of 6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropan-1-ol;[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropyl] trifluoromethanesulfonate;2-tert-butyl-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-2-methylpropanoate;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropanoate?

6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropan-1-ol;[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropyl] trifluoromethanesulfonate;2-tert-butyl-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-2-methylpropanoate;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropanoate has a molecular weight of 2438.85 g/mol, XLogP of 27.14, 22 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropan-1-ol;[2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropyl] trifluoromethanesulfonate;2-tert-butyl-6-chloro-7-(1-fluoro-2-methylpropan-2-yl)sulfonyl-1,3-benzoxazole;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-2-methylpropanoate;ethyl 2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-2-methylpropanoate is sourced from PubChem (CID 157135808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).