6-amino-3-chloro-2-(1,1-difluoroethylsulfonyl)phenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-(1,1-difluoroethylsulfonyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfonyl)-1,3-benzoxazole

C56H58Cl5F8N5O11S5 — CID 159617057

IUPAC6-amino-3-chloro-2-(1,1-difluoroethylsulfonyl)phenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-(1,1-difluoroethylsulfonyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfonyl)-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(C)(F)F)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(F)F)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S)c2o1.CC(C)(C)c1nc2ccc(Cl)c(SC(F)F)c2o1.CC(F)(F)S(=O)(=O)c1c(Cl)ccc(N)c1O
InChIInChI=1S/C13H14ClF2NO3S.C12H12ClF2NO3S.C12H12ClF2NOS.C11H12ClNOS.C8H8ClF2NO3S/c1-12(2,3)11-17-8-6-5-7(14)10(9(8)20-11)21(18,19)13(4,15)16;1-12(2,3)10-16-7-5-4-6(13)9(8(7)19-10)20(17,18)11(14)15;1-12(2,3)10-16-7-5-4-6(13)9(8(7)17-10)18-11(14)15;1-11(2,3)10-13-7-5-4-6(12)9(15)8(7)14-10;1-8(10,11)16(14,15)7-4(9)2-3-5(12)6(7)13/h5-6H,1-4H3;4-5,11H,1-3H3;4-5,11H,1-3H3;4-5,15H,1-3H3;2-3,13H,12H2,1H3
InChIKeyMNKIJUFRDHKSBC-UHFFFAOYSA-N
MW1466.69 g/mol
LogP19.12
Rot. Bonds8

About 6-amino-3-chloro-2-(1,1-difluoroethylsulfonyl)phenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-(1,1-difluoroethylsulfonyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfonyl)-1,3-benzoxazole

6-amino-3-chloro-2-(1,1-difluoroethylsulfonyl)phenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-(1,1-difluoroethylsulfonyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfonyl)-1,3-benzoxazole (PubChem CID 159617057) has the molecular formula C56H58Cl5F8N5O11S5 and a molecular weight of 1466.69 g/mol. Its IUPAC name is 6-amino-3-chloro-2-(1,1-difluoroethylsulfonyl)phenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-(1,1-difluoroethylsulfonyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfonyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-amino-3-chloro-2-(1,1-difluoroethylsulfonyl)phenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-(1,1-difluoroethylsulfonyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfonyl)-1,3-benzoxazole
PubChem CID159617057
Molecular FormulaC56H58Cl5F8N5O11S5
Molecular Weight1466.69 g/mol
Exact Mass1463.11
IUPAC Name6-amino-3-chloro-2-(1,1-difluoroethylsulfonyl)phenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-(1,1-difluoroethylsulfonyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfonyl)-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(C)(F)F)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(F)F)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S)c2o1.CC(C)(C)c1nc2ccc(Cl)c(SC(F)F)c2o1.CC(F)(F)S(=O)(=O)c1c(Cl)ccc(N)c1O
InChIInChI=1S/C13H14ClF2NO3S.C12H12ClF2NO3S.C12H12ClF2NOS.C11H12ClNOS.C8H8ClF2NO3S/c1-12(2,3)11-17-8-6-5-7(14)10(9(8)20-11)21(18,19)13(4,15)16;1-12(2,3)10-16-7-5-4-6(13)9(8(7)19-10)20(17,18)11(14)15;1-12(2,3)10-16-7-5-4-6(13)9(8(7)17-10)18-11(14)15;1-11(2,3)10-13-7-5-4-6(12)9(15)8(7)14-10;1-8(10,11)16(14,15)7-4(9)2-3-5(12)6(7)13/h5-6H,1-4H3;4-5,11H,1-3H3;4-5,11H,1-3H3;4-5,15H,1-3H3;2-3,13H,12H2,1H3
InChIKeyMNKIJUFRDHKSBC-UHFFFAOYSA-N
XLogP19.12
TPSA252.79 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001466.69
LogP ≤ 519.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-2-(1,1-difluoroethylsulfonyl)phenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-(1,1-difluoroethylsulfonyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfonyl)-1,3-benzoxazole?
The IUPAC name of 6-amino-3-chloro-2-(1,1-difluoroethylsulfonyl)phenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-(1,1-difluoroethylsulfonyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfonyl)-1,3-benzoxazole (CID 159617057) is 6-amino-3-chloro-2-(1,1-difluoroethylsulfonyl)phenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-(1,1-difluoroethylsulfonyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfonyl)-1,3-benzoxazole.
What is the SMILES notation for 6-amino-3-chloro-2-(1,1-difluoroethylsulfonyl)phenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-(1,1-difluoroethylsulfonyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfonyl)-1,3-benzoxazole?
The canonical SMILES for 6-amino-3-chloro-2-(1,1-difluoroethylsulfonyl)phenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-(1,1-difluoroethylsulfonyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfonyl)-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(C)(F)F)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C(F)F)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S)c2o1.CC(C)(C)c1nc2ccc(Cl)c(SC(F)F)c2o1.CC(F)(F)S(=O)(=O)c1c(Cl)ccc(N)c1O.
What is the InChIKey of 6-amino-3-chloro-2-(1,1-difluoroethylsulfonyl)phenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-(1,1-difluoroethylsulfonyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfonyl)-1,3-benzoxazole?
The InChIKey is MNKIJUFRDHKSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO3S.C12H12ClF2NO3S.C12H12ClF2NOS.C11H12ClNOS.C8H8ClF2NO3S/c1-12(2,3)11-17-8-6-5-7(14)10(9(8)20-11)21(18,19)13(4,15)16;1-12(2,3)10-16-7-5-4-6(13)9(8(7)19-10)20(17,18)11(14)15;1-12(2,3)10-16-7-5-4-6(13)9(8(7)17-10)18-11(14)15;1-11(2,3)10-13-7-5-4-6(12)9(15)8(7)14-10;1-8(10,11)16(14,15)7-4(9)2-3-5(12)6(7)13/h5-6H,1-4H3;4-5,11H,1-3H3;4-5,11H,1-3H3;4-5,15H,1-3H3;2-3,13H,12H2,1H3.
What are the key properties of 6-amino-3-chloro-2-(1,1-difluoroethylsulfonyl)phenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-(1,1-difluoroethylsulfonyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfonyl)-1,3-benzoxazole?
6-amino-3-chloro-2-(1,1-difluoroethylsulfonyl)phenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-(1,1-difluoroethylsulfonyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfonyl)-1,3-benzoxazole has a molecular weight of 1466.69 g/mol, XLogP of 19.12, 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-difluoroethylsulfonyl)phenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiol;2-tert-butyl-6-chloro-7-(1,1-difluoroethylsulfonyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(difluoromethylsulfonyl)-1,3-benzoxazole is sourced from PubChem (CID 159617057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).