3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate

C17H11F6N2O5S3- — CID 59631795

IUPAC3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate
SMILESO=S([O-])c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CCOS(=O)(=O)C(F)(F)F)s2)c1
InChIInChI=1S/C17H12F6N2O5S3/c18-16(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/h1-5,8-9H,6-7H2,(H,26,27)/p-1
InChIKeyPOBXLKIMDKHXNR-UHFFFAOYSA-M
MW533.47 g/mol
LogP4.40
Rot. Bonds7

About 3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate

3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate (PubChem CID 59631795) has the molecular formula C17H11F6N2O5S3- and a molecular weight of 533.47 g/mol. Its IUPAC name is 3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate.

Molecular Properties

Compound Name3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate
PubChem CID59631795
Molecular FormulaC17H11F6N2O5S3-
Molecular Weight533.47 g/mol
Exact Mass532.97
IUPAC Name3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate
SMILESO=S([O-])c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CCOS(=O)(=O)C(F)(F)F)s2)c1
InChIInChI=1S/C17H12F6N2O5S3/c18-16(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/h1-5,8-9H,6-7H2,(H,26,27)/p-1
InChIKeyPOBXLKIMDKHXNR-UHFFFAOYSA-M
XLogP4.40
TPSA101.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate?
The IUPAC name of 3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate (CID 59631795) is 3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate.
What is the SMILES notation for 3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate?
The canonical SMILES for 3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate is O=S([O-])c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CCOS(=O)(=O)C(F)(F)F)s2)c1.
What is the InChIKey of 3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate?
The InChIKey is POBXLKIMDKHXNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12F6N2O5S3/c18-16(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/h1-5,8-9H,6-7H2,(H,26,27)/p-1.
What are the key properties of 3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate?
3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate has a molecular weight of 533.47 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(trifluoromethyl)-1-[2-(trifluoromethylsulfonyloxy)ethyl]pyrazol-5-yl]thiophen-2-yl]benzenesulfinate is sourced from PubChem (CID 59631795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).