dichloromethane;3,5-dicyclohexylphenol;(3,5-dicyclohexylphenyl) trifluoromethanesulfonate;N,N-diethylethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate

C46H68Cl2F9NO9S3 — CID 162140210

IUPACdichloromethane;3,5-dicyclohexylphenol;(3,5-dicyclohexylphenyl) trifluoromethanesulfonate;N,N-diethylethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCCN(CC)CC.ClCCl.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(Oc1cc(C2CCCCC2)cc(C2CCCCC2)c1)C(F)(F)F.Oc1cc(C2CCCCC2)cc(C2CCCCC2)c1
InChIInChI=1S/C19H25F3O3S.C18H26O.C6H15N.C2F6O5S2.CH2Cl2/c20-19(21,22)26(23,24)25-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15;19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15;1-4-7(5-2)6-3;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;2-1-3/h11-15H,1-10H2;11-15,19H,1-10H2;4-6H2,1-3H3;;1H2
InChIKeyZJVDQPOPELCTSM-UHFFFAOYSA-N
MW1117.14 g/mol
LogP14.97
Rot. Bonds11

About dichloromethane;3,5-dicyclohexylphenol;(3,5-dicyclohexylphenyl) trifluoromethanesulfonate;N,N-diethylethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate

dichloromethane;3,5-dicyclohexylphenol;(3,5-dicyclohexylphenyl) trifluoromethanesulfonate;N,N-diethylethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 162140210) has the molecular formula C46H68Cl2F9NO9S3 and a molecular weight of 1117.14 g/mol. Its IUPAC name is dichloromethane;3,5-dicyclohexylphenol;(3,5-dicyclohexylphenyl) trifluoromethanesulfonate;N,N-diethylethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Namedichloromethane;3,5-dicyclohexylphenol;(3,5-dicyclohexylphenyl) trifluoromethanesulfonate;N,N-diethylethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID162140210
Molecular FormulaC46H68Cl2F9NO9S3
Molecular Weight1117.14 g/mol
Exact Mass1115.33
IUPAC Namedichloromethane;3,5-dicyclohexylphenol;(3,5-dicyclohexylphenyl) trifluoromethanesulfonate;N,N-diethylethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCCN(CC)CC.ClCCl.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(Oc1cc(C2CCCCC2)cc(C2CCCCC2)c1)C(F)(F)F.Oc1cc(C2CCCCC2)cc(C2CCCCC2)c1
InChIInChI=1S/C19H25F3O3S.C18H26O.C6H15N.C2F6O5S2.CH2Cl2/c20-19(21,22)26(23,24)25-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15;19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15;1-4-7(5-2)6-3;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;2-1-3/h11-15H,1-10H2;11-15,19H,1-10H2;4-6H2,1-3H3;;1H2
InChIKeyZJVDQPOPELCTSM-UHFFFAOYSA-N
XLogP14.97
TPSA144.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.14
LogP ≤ 514.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 dichloromethane;3,5-dicyclohexylphenol;(3,5-dicyclohexylphenyl) trifluoromethanesulfonate;N,N-diethylethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of dichloromethane;3,5-dicyclohexylphenol;(3,5-dicyclohexylphenyl) trifluoromethanesulfonate;N,N-diethylethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 162140210) is dichloromethane;3,5-dicyclohexylphenol;(3,5-dicyclohexylphenyl) trifluoromethanesulfonate;N,N-diethylethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for dichloromethane;3,5-dicyclohexylphenol;(3,5-dicyclohexylphenyl) trifluoromethanesulfonate;N,N-diethylethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for dichloromethane;3,5-dicyclohexylphenol;(3,5-dicyclohexylphenyl) trifluoromethanesulfonate;N,N-diethylethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate is CCN(CC)CC.ClCCl.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(Oc1cc(C2CCCCC2)cc(C2CCCCC2)c1)C(F)(F)F.Oc1cc(C2CCCCC2)cc(C2CCCCC2)c1.
What is the InChIKey of dichloromethane;3,5-dicyclohexylphenol;(3,5-dicyclohexylphenyl) trifluoromethanesulfonate;N,N-diethylethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is ZJVDQPOPELCTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O3S.C18H26O.C6H15N.C2F6O5S2.CH2Cl2/c20-19(21,22)26(23,24)25-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15;19-18-12-16(14-7-3-1-4-8-14)11-17(13-18)15-9-5-2-6-10-15;1-4-7(5-2)6-3;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;2-1-3/h11-15H,1-10H2;11-15,19H,1-10H2;4-6H2,1-3H3;;1H2.
What are the key properties of dichloromethane;3,5-dicyclohexylphenol;(3,5-dicyclohexylphenyl) trifluoromethanesulfonate;N,N-diethylethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate?
dichloromethane;3,5-dicyclohexylphenol;(3,5-dicyclohexylphenyl) trifluoromethanesulfonate;N,N-diethylethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 1117.14 g/mol, XLogP of 14.97, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;3,5-dicyclohexylphenol;(3,5-dicyclohexylphenyl) trifluoromethanesulfonate;N,N-diethylethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 162140210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).