6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-3-methylbutan-2-one;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-3-methylbutan-2-one;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

C99H123Cl7F5N7O23S8 — CID 159408564

IUPAC6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-3-methylbutan-2-one;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-3-methylbutan-2-one;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
SMILESCC(=O)C(C)(C)S(=O)(=O)c1c(Cl)ccc2nc(C(C)(C)C)oc12.CC(=O)C(C)(C)Sc1c(Cl)ccc2nc(C(C)(C)C)oc12.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
InChIInChI=1S/C16H19ClF3NO6S2.C16H20ClNO4S.C16H20ClNO2S.C15H19ClFNO3S.C15H20ClNO4S.C11H12ClNOS.C10H13ClFNO3S/c1-14(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;1-9(19)16(5,6)23(20,21)13-10(17)7-8-11-12(13)22-14(18-11)15(2,3)4;1-9(19)16(5,6)21-13-10(17)7-8-11-12(13)20-14(18-11)15(2,3)4;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/h6-7H,8H2,1-5H3;7-8H,1-6H3;7-8H,1-6H3;6-7H,8H2,1-5H3;6-7,18H,8H2,1-5H3;4-5,15H,1-3H3;3-4,14H,5,13H2,1-2H3
InChIKeyLOGXIIFLVUCKRJ-UHFFFAOYSA-N
MW2378.80 g/mol
LogP27.20
Rot. Bonds20

About 6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-3-methylbutan-2-one;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-3-methylbutan-2-one;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

6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-3-methylbutan-2-one;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-3-methylbutan-2-one;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 (PubChem CID 159408564) has the molecular formula C99H123Cl7F5N7O23S8 and a molecular weight of 2378.80 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;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-3-methylbutan-2-one;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-3-methylbutan-2-one;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.

Molecular Properties

Compound Name6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-3-methylbutan-2-one;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-3-methylbutan-2-one;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
PubChem CID159408564
Molecular FormulaC99H123Cl7F5N7O23S8
Molecular Weight2378.80 g/mol
Exact Mass2373.42
IUPAC Name6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-3-methylbutan-2-one;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-3-methylbutan-2-one;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
SMILESCC(=O)C(C)(C)S(=O)(=O)c1c(Cl)ccc2nc(C(C)(C)C)oc12.CC(=O)C(C)(C)Sc1c(Cl)ccc2nc(C(C)(C)C)oc12.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
InChIInChI=1S/C16H19ClF3NO6S2.C16H20ClNO4S.C16H20ClNO2S.C15H19ClFNO3S.C15H20ClNO4S.C11H12ClNOS.C10H13ClFNO3S/c1-14(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;1-9(19)16(5,6)23(20,21)13-10(17)7-8-11-12(13)22-14(18-11)15(2,3)4;1-9(19)16(5,6)21-13-10(17)7-8-11-12(13)20-14(18-11)15(2,3)4;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/h6-7H,8H2,1-5H3;7-8H,1-6H3;7-8H,1-6H3;6-7H,8H2,1-5H3;6-7,18H,8H2,1-5H3;4-5,15H,1-3H3;3-4,14H,5,13H2,1-2H3
InChIKeyLOGXIIFLVUCKRJ-UHFFFAOYSA-N
XLogP27.20
TPSA470.87 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds20
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002378.80
LogP ≤ 527.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

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'}

Analyze 6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-3-methylbutan-2-one;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-3-methylbutan-2-one;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 with MolForge

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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;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-3-methylbutan-2-one;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-3-methylbutan-2-one;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?
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;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-3-methylbutan-2-one;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-3-methylbutan-2-one;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 (CID 159408564) is 6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-3-methylbutan-2-one;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-3-methylbutan-2-one;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.
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;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-3-methylbutan-2-one;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-3-methylbutan-2-one;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?
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;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-3-methylbutan-2-one;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-3-methylbutan-2-one;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 is CC(=O)C(C)(C)S(=O)(=O)c1c(Cl)ccc2nc(C(C)(C)C)oc12.CC(=O)C(C)(C)Sc1c(Cl)ccc2nc(C(C)(C)C)oc12.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.
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;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-3-methylbutan-2-one;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-3-methylbutan-2-one;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?
The InChIKey is LOGXIIFLVUCKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3NO6S2.C16H20ClNO4S.C16H20ClNO2S.C15H19ClFNO3S.C15H20ClNO4S.C11H12ClNOS.C10H13ClFNO3S/c1-14(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;1-9(19)16(5,6)23(20,21)13-10(17)7-8-11-12(13)22-14(18-11)15(2,3)4;1-9(19)16(5,6)21-13-10(17)7-8-11-12(13)20-14(18-11)15(2,3)4;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/h6-7H,8H2,1-5H3;7-8H,1-6H3;7-8H,1-6H3;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;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-3-methylbutan-2-one;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-3-methylbutan-2-one;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?
6-amino-3-chloro-2-(1-fluoro-2-methylpropan-2-yl)sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-3-methylbutan-2-one;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-3-methylbutan-2-one;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 has a molecular weight of 2378.80 g/mol, XLogP of 27.20, 20 rotatable bonds, 4 hydrogen bond donors, and 32 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;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]-3-methylbutan-2-one;3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]-3-methylbutan-2-one;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 is sourced from PubChem (CID 159408564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).