6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-ol;[6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-yl] trifluoromethanesulfonate;deuterioethane

C47H33Cl2F5O4S — CID 161424050

IUPAC6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-ol;[6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-yl] trifluoromethanesulfonate;deuterioethane
SMILESO=S(=O)(Oc1ccc2cc(-c3ccc(-c4ccc(Cl)cc4)c(F)c3)ccc2c1)C(F)(F)F.Oc1ccc2cc(-c3ccc(-c4ccc(Cl)cc4)c(F)c3)ccc2c1.[2H]CC
InChIInChI=1S/C23H13ClF4O3S.C22H14ClFO.C2H6/c24-19-7-3-14(4-8-19)21-10-6-18(13-22(21)25)15-1-2-17-12-20(9-5-16(17)11-15)31-32(29,30)23(26,27)28;23-19-7-3-14(4-8-19)21-10-6-18(13-22(21)24)15-1-2-17-12-20(25)9-5-16(17)11-15;1-2/h1-13H;1-13,25H;1-2H3/i;;1D
InChIKeyVXCSDXDHHDNFMD-PRQZKWGPSA-N
MW860.75 g/mol
LogP14.89
Rot. Bonds6

About 6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-ol;[6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-yl] trifluoromethanesulfonate;deuterioethane

6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-ol;[6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-yl] trifluoromethanesulfonate;deuterioethane (PubChem CID 161424050) has the molecular formula C47H33Cl2F5O4S and a molecular weight of 860.75 g/mol. Its IUPAC name is 6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-ol;[6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-yl] trifluoromethanesulfonate;deuterioethane.

Molecular Properties

Compound Name6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-ol;[6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-yl] trifluoromethanesulfonate;deuterioethane
PubChem CID161424050
Molecular FormulaC47H33Cl2F5O4S
Molecular Weight860.75 g/mol
Exact Mass859.15
IUPAC Name6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-ol;[6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-yl] trifluoromethanesulfonate;deuterioethane
SMILESO=S(=O)(Oc1ccc2cc(-c3ccc(-c4ccc(Cl)cc4)c(F)c3)ccc2c1)C(F)(F)F.Oc1ccc2cc(-c3ccc(-c4ccc(Cl)cc4)c(F)c3)ccc2c1.[2H]CC
InChIInChI=1S/C23H13ClF4O3S.C22H14ClFO.C2H6/c24-19-7-3-14(4-8-19)21-10-6-18(13-22(21)25)15-1-2-17-12-20(9-5-16(17)11-15)31-32(29,30)23(26,27)28;23-19-7-3-14(4-8-19)21-10-6-18(13-22(21)24)15-1-2-17-12-20(25)9-5-16(17)11-15;1-2/h1-13H;1-13,25H;1-2H3/i;;1D
InChIKeyVXCSDXDHHDNFMD-PRQZKWGPSA-N
XLogP14.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.75
LogP ≤ 514.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-ol;[6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-yl] trifluoromethanesulfonate;deuterioethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-ol;[6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-yl] trifluoromethanesulfonate;deuterioethane?
The IUPAC name of 6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-ol;[6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-yl] trifluoromethanesulfonate;deuterioethane (CID 161424050) is 6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-ol;[6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-yl] trifluoromethanesulfonate;deuterioethane.
What is the SMILES notation for 6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-ol;[6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-yl] trifluoromethanesulfonate;deuterioethane?
The canonical SMILES for 6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-ol;[6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-yl] trifluoromethanesulfonate;deuterioethane is O=S(=O)(Oc1ccc2cc(-c3ccc(-c4ccc(Cl)cc4)c(F)c3)ccc2c1)C(F)(F)F.Oc1ccc2cc(-c3ccc(-c4ccc(Cl)cc4)c(F)c3)ccc2c1.[2H]CC.
What is the InChIKey of 6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-ol;[6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-yl] trifluoromethanesulfonate;deuterioethane?
The InChIKey is VXCSDXDHHDNFMD-PRQZKWGPSA-N. The full InChI is InChI=1S/C23H13ClF4O3S.C22H14ClFO.C2H6/c24-19-7-3-14(4-8-19)21-10-6-18(13-22(21)25)15-1-2-17-12-20(9-5-16(17)11-15)31-32(29,30)23(26,27)28;23-19-7-3-14(4-8-19)21-10-6-18(13-22(21)24)15-1-2-17-12-20(25)9-5-16(17)11-15;1-2/h1-13H;1-13,25H;1-2H3/i;;1D.
What are the key properties of 6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-ol;[6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-yl] trifluoromethanesulfonate;deuterioethane?
6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-ol;[6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-yl] trifluoromethanesulfonate;deuterioethane has a molecular weight of 860.75 g/mol, XLogP of 14.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-ol;[6-[4-(4-chlorophenyl)-3-fluorophenyl]naphthalen-2-yl] trifluoromethanesulfonate;deuterioethane is sourced from PubChem (CID 161424050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).