methane;5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-propyl-3-(trifluoromethyl)pyrazole;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate

C55H55F12N6O10S7- — CID 160631842

IUPACmethane;5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-propyl-3-(trifluoromethyl)pyrazole;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate
SMILESC.C.C.CCCn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)s1.CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CCO)s2)c1.O=S([O-])c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CCOS(=O)(=O)C(F)(F)F)s2)c1
InChIInChI=1S/C18H17F3N2O2S2.C17H12F6N2O5S3.C17H15F3N2O3S2.3CH4/c1-3-9-23-14(11-17(22-23)18(19,20)21)16-8-7-15(26-16)12-5-4-6-13(10-12)27(2,24)25;18-16(19,20)15-9-12(25(24-15)6-7-30-33(28,29)17(21,22)23)14-5-4-13(31-14)10-2-1-3-11(8-10)32(26)27;1-27(24,25)12-4-2-3-11(9-12)14-5-6-15(26-14)13-10-16(17(18,19)20)21-22(13)7-8-23;;;/h4-8,10-11H,3,9H2,1-2H3;1-5,8-9H,6-7H2,(H,26,27);2-6,9-10,23H,7-8H2,1H3;3*1H4/p-1
InChIKeyKSKMKMRHTBGMED-UHFFFAOYSA-M
MW1412.52 g/mol
LogP15.11
Rot. Bonds17

About methane;5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-propyl-3-(trifluoromethyl)pyrazole;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate

methane;5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-propyl-3-(trifluoromethyl)pyrazole;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate (PubChem CID 160631842) has the molecular formula C55H55F12N6O10S7- and a molecular weight of 1412.52 g/mol. Its IUPAC name is methane;5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-propyl-3-(trifluoromethyl)pyrazole;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate.

Molecular Properties

Compound Namemethane;5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-propyl-3-(trifluoromethyl)pyrazole;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate
PubChem CID160631842
Molecular FormulaC55H55F12N6O10S7-
Molecular Weight1412.52 g/mol
Exact Mass1411.18
IUPAC Namemethane;5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-propyl-3-(trifluoromethyl)pyrazole;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate
SMILESC.C.C.CCCn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)s1.CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CCO)s2)c1.O=S([O-])c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CCOS(=O)(=O)C(F)(F)F)s2)c1
InChIInChI=1S/C18H17F3N2O2S2.C17H12F6N2O5S3.C17H15F3N2O3S2.3CH4/c1-3-9-23-14(11-17(22-23)18(19,20)21)16-8-7-15(26-16)12-5-4-6-13(10-12)27(2,24)25;18-16(19,20)15-9-12(25(24-15)6-7-30-33(28,29)17(21,22)23)14-5-4-13(31-14)10-2-1-3-11(8-10)32(26)27;1-27(24,25)12-4-2-3-11(9-12)14-5-6-15(26-14)13-10-16(17(18,19)20)21-22(13)7-8-23;;;/h4-8,10-11H,3,9H2,1-2H3;1-5,8-9H,6-7H2,(H,26,27);2-6,9-10,23H,7-8H2,1H3;3*1H4/p-1
InChIKeyKSKMKMRHTBGMED-UHFFFAOYSA-M
XLogP15.11
TPSA225.47 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001412.52
LogP ≤ 515.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', '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 methane;5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-propyl-3-(trifluoromethyl)pyrazole;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate?
The IUPAC name of methane;5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-propyl-3-(trifluoromethyl)pyrazole;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate (CID 160631842) is methane;5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-propyl-3-(trifluoromethyl)pyrazole;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate.
What is the SMILES notation for methane;5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-propyl-3-(trifluoromethyl)pyrazole;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate?
The canonical SMILES for methane;5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-propyl-3-(trifluoromethyl)pyrazole;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate is C.C.C.CCCn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)s1.CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CCO)s2)c1.O=S([O-])c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CCOS(=O)(=O)C(F)(F)F)s2)c1.
What is the InChIKey of methane;5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-propyl-3-(trifluoromethyl)pyrazole;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate?
The InChIKey is KSKMKMRHTBGMED-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17F3N2O2S2.C17H12F6N2O5S3.C17H15F3N2O3S2.3CH4/c1-3-9-23-14(11-17(22-23)18(19,20)21)16-8-7-15(26-16)12-5-4-6-13(10-12)27(2,24)25;18-16(19,20)15-9-12(25(24-15)6-7-30-33(28,29)17(21,22)23)14-5-4-13(31-14)10-2-1-3-11(8-10)32(26)27;1-27(24,25)12-4-2-3-11(9-12)14-5-6-15(26-14)13-10-16(17(18,19)20)21-22(13)7-8-23;;;/h4-8,10-11H,3,9H2,1-2H3;1-5,8-9H,6-7H2,(H,26,27);2-6,9-10,23H,7-8H2,1H3;3*1H4/p-1.
What are the key properties of methane;5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-propyl-3-(trifluoromethyl)pyrazole;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate?
methane;5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-propyl-3-(trifluoromethyl)pyrazole;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate has a molecular weight of 1412.52 g/mol, XLogP of 15.11, 17 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methane;5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-propyl-3-(trifluoromethyl)pyrazole;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol;3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate is sourced from PubChem (CID 160631842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).