4-(4-bromo-2,6-dichlorophenoxy)-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxybenzenesulfonyl chloride;4,4-difluoropiperidine

C34H29Br2Cl5F4N2O8S2 — CID 162215981

IUPAC4-(4-bromo-2,6-dichlorophenoxy)-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxybenzenesulfonyl chloride;4,4-difluoropiperidine
SMILESFC1(F)CCNCC1.O=S(=O)(Cl)c1cc(Oc2c(Cl)cc(Br)cc2Cl)ccc1O.O=S(=O)(c1cc(Oc2c(Cl)cc(Br)cc2Cl)ccc1O)N1CCC(F)(F)CC1
InChIInChI=1S/C17H14BrCl2F2NO4S.C12H6BrCl3O4S.C5H9F2N/c18-10-7-12(19)16(13(20)8-10)27-11-1-2-14(24)15(9-11)28(25,26)23-5-3-17(21,22)4-6-23;13-6-3-8(14)12(9(15)4-6)20-7-1-2-10(17)11(5-7)21(16,18)19;6-5(7)1-3-8-4-2-5/h1-2,7-9,24H,3-6H2;1-5,17H;8H,1-4H2
InChIKeyZTLXFVOJFRWQLW-UHFFFAOYSA-N
MW1070.81 g/mol
LogP11.86
Rot. Bonds7

About 4-(4-bromo-2,6-dichlorophenoxy)-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxybenzenesulfonyl chloride;4,4-difluoropiperidine

4-(4-bromo-2,6-dichlorophenoxy)-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxybenzenesulfonyl chloride;4,4-difluoropiperidine (PubChem CID 162215981) has the molecular formula C34H29Br2Cl5F4N2O8S2 and a molecular weight of 1070.81 g/mol. Its IUPAC name is 4-(4-bromo-2,6-dichlorophenoxy)-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxybenzenesulfonyl chloride;4,4-difluoropiperidine.

Molecular Properties

Compound Name4-(4-bromo-2,6-dichlorophenoxy)-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxybenzenesulfonyl chloride;4,4-difluoropiperidine
PubChem CID162215981
Molecular FormulaC34H29Br2Cl5F4N2O8S2
Molecular Weight1070.81 g/mol
Exact Mass1065.81
IUPAC Name4-(4-bromo-2,6-dichlorophenoxy)-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxybenzenesulfonyl chloride;4,4-difluoropiperidine
SMILESFC1(F)CCNCC1.O=S(=O)(Cl)c1cc(Oc2c(Cl)cc(Br)cc2Cl)ccc1O.O=S(=O)(c1cc(Oc2c(Cl)cc(Br)cc2Cl)ccc1O)N1CCC(F)(F)CC1
InChIInChI=1S/C17H14BrCl2F2NO4S.C12H6BrCl3O4S.C5H9F2N/c18-10-7-12(19)16(13(20)8-10)27-11-1-2-14(24)15(9-11)28(25,26)23-5-3-17(21,22)4-6-23;13-6-3-8(14)12(9(15)4-6)20-7-1-2-10(17)11(5-7)21(16,18)19;6-5(7)1-3-8-4-2-5/h1-2,7-9,24H,3-6H2;1-5,17H;8H,1-4H2
InChIKeyZTLXFVOJFRWQLW-UHFFFAOYSA-N
XLogP11.86
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.81
LogP ≤ 511.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,6-dichlorophenoxy)-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxybenzenesulfonyl chloride;4,4-difluoropiperidine?
The IUPAC name of 4-(4-bromo-2,6-dichlorophenoxy)-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxybenzenesulfonyl chloride;4,4-difluoropiperidine (CID 162215981) is 4-(4-bromo-2,6-dichlorophenoxy)-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxybenzenesulfonyl chloride;4,4-difluoropiperidine.
What is the SMILES notation for 4-(4-bromo-2,6-dichlorophenoxy)-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxybenzenesulfonyl chloride;4,4-difluoropiperidine?
The canonical SMILES for 4-(4-bromo-2,6-dichlorophenoxy)-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxybenzenesulfonyl chloride;4,4-difluoropiperidine is FC1(F)CCNCC1.O=S(=O)(Cl)c1cc(Oc2c(Cl)cc(Br)cc2Cl)ccc1O.O=S(=O)(c1cc(Oc2c(Cl)cc(Br)cc2Cl)ccc1O)N1CCC(F)(F)CC1.
What is the InChIKey of 4-(4-bromo-2,6-dichlorophenoxy)-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxybenzenesulfonyl chloride;4,4-difluoropiperidine?
The InChIKey is ZTLXFVOJFRWQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrCl2F2NO4S.C12H6BrCl3O4S.C5H9F2N/c18-10-7-12(19)16(13(20)8-10)27-11-1-2-14(24)15(9-11)28(25,26)23-5-3-17(21,22)4-6-23;13-6-3-8(14)12(9(15)4-6)20-7-1-2-10(17)11(5-7)21(16,18)19;6-5(7)1-3-8-4-2-5/h1-2,7-9,24H,3-6H2;1-5,17H;8H,1-4H2.
What are the key properties of 4-(4-bromo-2,6-dichlorophenoxy)-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxybenzenesulfonyl chloride;4,4-difluoropiperidine?
4-(4-bromo-2,6-dichlorophenoxy)-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxybenzenesulfonyl chloride;4,4-difluoropiperidine has a molecular weight of 1070.81 g/mol, XLogP of 11.86, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,6-dichlorophenoxy)-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxybenzenesulfonyl chloride;4,4-difluoropiperidine is sourced from PubChem (CID 162215981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).