6-amino-3-chloro-2-(4-fluorooxan-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(4-fluorooxan-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxan-4-ylsulfonyl)-1,3-benzoxazole

C43H52Cl3F2N3O12S3 — CID 161070166

IUPAC6-amino-3-chloro-2-(4-fluorooxan-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(4-fluorooxan-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxan-4-ylsulfonyl)-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3(F)CCOCC3)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3CCOCC3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOCC2)c1O
InChIInChI=1S/C16H19ClFNO4S.C16H20ClNO4S.C11H13ClFNO4S/c1-15(2,3)14-19-11-5-4-10(17)13(12(11)23-14)24(20,21)16(18)6-8-22-9-7-16;1-16(2,3)15-18-12-5-4-11(17)14(13(12)22-15)23(19,20)10-6-8-21-9-7-10;12-7-1-2-8(14)9(15)10(7)19(16,17)11(13)3-5-18-6-4-11/h4-5H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3;1-2,15H,3-6,14H2
InChIKeyUENZRYCKQCBUIM-UHFFFAOYSA-N
MW1043.45 g/mol
LogP9.64
Rot. Bonds6

About 6-amino-3-chloro-2-(4-fluorooxan-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(4-fluorooxan-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxan-4-ylsulfonyl)-1,3-benzoxazole

6-amino-3-chloro-2-(4-fluorooxan-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(4-fluorooxan-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxan-4-ylsulfonyl)-1,3-benzoxazole (PubChem CID 161070166) has the molecular formula C43H52Cl3F2N3O12S3 and a molecular weight of 1043.45 g/mol. Its IUPAC name is 6-amino-3-chloro-2-(4-fluorooxan-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(4-fluorooxan-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxan-4-ylsulfonyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-amino-3-chloro-2-(4-fluorooxan-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(4-fluorooxan-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxan-4-ylsulfonyl)-1,3-benzoxazole
PubChem CID161070166
Molecular FormulaC43H52Cl3F2N3O12S3
Molecular Weight1043.45 g/mol
Exact Mass1041.17
IUPAC Name6-amino-3-chloro-2-(4-fluorooxan-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(4-fluorooxan-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxan-4-ylsulfonyl)-1,3-benzoxazole
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3(F)CCOCC3)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3CCOCC3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOCC2)c1O
InChIInChI=1S/C16H19ClFNO4S.C16H20ClNO4S.C11H13ClFNO4S/c1-15(2,3)14-19-11-5-4-10(17)13(12(11)23-14)24(20,21)16(18)6-8-22-9-7-16;1-16(2,3)15-18-12-5-4-11(17)14(13(12)22-15)23(19,20)10-6-8-21-9-7-10;12-7-1-2-8(14)9(15)10(7)19(16,17)11(13)3-5-18-6-4-11/h4-5H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3;1-2,15H,3-6,14H2
InChIKeyUENZRYCKQCBUIM-UHFFFAOYSA-N
XLogP9.64
TPSA228.42 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.45
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-2-(4-fluorooxan-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(4-fluorooxan-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxan-4-ylsulfonyl)-1,3-benzoxazole?
The IUPAC name of 6-amino-3-chloro-2-(4-fluorooxan-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(4-fluorooxan-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxan-4-ylsulfonyl)-1,3-benzoxazole (CID 161070166) is 6-amino-3-chloro-2-(4-fluorooxan-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(4-fluorooxan-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxan-4-ylsulfonyl)-1,3-benzoxazole.
What is the SMILES notation for 6-amino-3-chloro-2-(4-fluorooxan-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(4-fluorooxan-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxan-4-ylsulfonyl)-1,3-benzoxazole?
The canonical SMILES for 6-amino-3-chloro-2-(4-fluorooxan-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(4-fluorooxan-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxan-4-ylsulfonyl)-1,3-benzoxazole is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3(F)CCOCC3)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3CCOCC3)c2o1.Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOCC2)c1O.
What is the InChIKey of 6-amino-3-chloro-2-(4-fluorooxan-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(4-fluorooxan-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxan-4-ylsulfonyl)-1,3-benzoxazole?
The InChIKey is UENZRYCKQCBUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO4S.C16H20ClNO4S.C11H13ClFNO4S/c1-15(2,3)14-19-11-5-4-10(17)13(12(11)23-14)24(20,21)16(18)6-8-22-9-7-16;1-16(2,3)15-18-12-5-4-11(17)14(13(12)22-15)23(19,20)10-6-8-21-9-7-10;12-7-1-2-8(14)9(15)10(7)19(16,17)11(13)3-5-18-6-4-11/h4-5H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3;1-2,15H,3-6,14H2.
What are the key properties of 6-amino-3-chloro-2-(4-fluorooxan-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(4-fluorooxan-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxan-4-ylsulfonyl)-1,3-benzoxazole?
6-amino-3-chloro-2-(4-fluorooxan-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(4-fluorooxan-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxan-4-ylsulfonyl)-1,3-benzoxazole has a molecular weight of 1043.45 g/mol, XLogP of 9.64, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-chloro-2-(4-fluorooxan-4-yl)sulfonylphenol;2-tert-butyl-6-chloro-7-(4-fluorooxan-4-yl)sulfonyl-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxan-4-ylsulfonyl)-1,3-benzoxazole is sourced from PubChem (CID 161070166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).