[2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)pentan-3-yl]phenyl] trifluoromethanesulfonate;bis(2-chlorophenol);pentan-3-one

C35H37Cl4F3O7S — CID 161122737

IUPAC[2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)pentan-3-yl]phenyl] trifluoromethanesulfonate;bis(2-chlorophenol);pentan-3-one
SMILESCCC(=O)CC.CCC(CC)(c1ccc(O)c(Cl)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1.Oc1ccccc1Cl.Oc1ccccc1Cl
InChIInChI=1S/C18H17Cl2F3O4S.2C6H5ClO.C5H10O/c1-3-17(4-2,11-5-7-15(24)13(19)9-11)12-6-8-16(14(20)10-12)27-28(25,26)18(21,22)23;2*7-5-3-1-2-4-6(5)8;1-3-5(6)4-2/h5-10,24H,3-4H2,1-2H3;2*1-4,8H;3-4H2,1-2H3
InChIKeyULDWVSWXRQNUNR-UHFFFAOYSA-N
MW800.55 g/mol
LogP11.50
Rot. Bonds8

About [2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)pentan-3-yl]phenyl] trifluoromethanesulfonate;bis(2-chlorophenol);pentan-3-one

[2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)pentan-3-yl]phenyl] trifluoromethanesulfonate;bis(2-chlorophenol);pentan-3-one (PubChem CID 161122737) has the molecular formula C35H37Cl4F3O7S and a molecular weight of 800.55 g/mol. Its IUPAC name is [2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)pentan-3-yl]phenyl] trifluoromethanesulfonate;bis(2-chlorophenol);pentan-3-one.

Molecular Properties

Compound Name[2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)pentan-3-yl]phenyl] trifluoromethanesulfonate;bis(2-chlorophenol);pentan-3-one
PubChem CID161122737
Molecular FormulaC35H37Cl4F3O7S
Molecular Weight800.55 g/mol
Exact Mass798.10
IUPAC Name[2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)pentan-3-yl]phenyl] trifluoromethanesulfonate;bis(2-chlorophenol);pentan-3-one
SMILESCCC(=O)CC.CCC(CC)(c1ccc(O)c(Cl)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1.Oc1ccccc1Cl.Oc1ccccc1Cl
InChIInChI=1S/C18H17Cl2F3O4S.2C6H5ClO.C5H10O/c1-3-17(4-2,11-5-7-15(24)13(19)9-11)12-6-8-16(14(20)10-12)27-28(25,26)18(21,22)23;2*7-5-3-1-2-4-6(5)8;1-3-5(6)4-2/h5-10,24H,3-4H2,1-2H3;2*1-4,8H;3-4H2,1-2H3
InChIKeyULDWVSWXRQNUNR-UHFFFAOYSA-N
XLogP11.50
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.55
LogP ≤ 511.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)pentan-3-yl]phenyl] trifluoromethanesulfonate;bis(2-chlorophenol);pentan-3-one?
The IUPAC name of [2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)pentan-3-yl]phenyl] trifluoromethanesulfonate;bis(2-chlorophenol);pentan-3-one (CID 161122737) is [2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)pentan-3-yl]phenyl] trifluoromethanesulfonate;bis(2-chlorophenol);pentan-3-one.
What is the SMILES notation for [2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)pentan-3-yl]phenyl] trifluoromethanesulfonate;bis(2-chlorophenol);pentan-3-one?
The canonical SMILES for [2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)pentan-3-yl]phenyl] trifluoromethanesulfonate;bis(2-chlorophenol);pentan-3-one is CCC(=O)CC.CCC(CC)(c1ccc(O)c(Cl)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1.Oc1ccccc1Cl.Oc1ccccc1Cl.
What is the InChIKey of [2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)pentan-3-yl]phenyl] trifluoromethanesulfonate;bis(2-chlorophenol);pentan-3-one?
The InChIKey is ULDWVSWXRQNUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F3O4S.2C6H5ClO.C5H10O/c1-3-17(4-2,11-5-7-15(24)13(19)9-11)12-6-8-16(14(20)10-12)27-28(25,26)18(21,22)23;2*7-5-3-1-2-4-6(5)8;1-3-5(6)4-2/h5-10,24H,3-4H2,1-2H3;2*1-4,8H;3-4H2,1-2H3.
What are the key properties of [2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)pentan-3-yl]phenyl] trifluoromethanesulfonate;bis(2-chlorophenol);pentan-3-one?
[2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)pentan-3-yl]phenyl] trifluoromethanesulfonate;bis(2-chlorophenol);pentan-3-one has a molecular weight of 800.55 g/mol, XLogP of 11.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)pentan-3-yl]phenyl] trifluoromethanesulfonate;bis(2-chlorophenol);pentan-3-one is sourced from PubChem (CID 161122737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).