[(1'S,3R,10'R)-1,1-dioxospiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl] trifluoromethanesulfonate

C20H18F3NO5S2 — CID 58806498

IUPAC[(1'S,3R,10'R)-1,1-dioxospiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl] trifluoromethanesulfonate
SMILESO=S1(=O)N[C@]2(c3ccccc31)[C@@H]1CC[C@H]2Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1
InChIInChI=1S/C20H18F3NO5S2/c21-20(22,23)31(27,28)29-16-8-5-12-9-14-6-7-15(10-13(12)11-16)19(14)17-3-1-2-4-18(17)30(25,26)24-19/h1-5,8,11,14-15,24H,6-7,9-10H2/t14-,15+,19-/m1/s1
InChIKeyFANIOTVYECCDKM-ZRGWGRIASA-N
MW473.49 g/mol
LogP3.23
Rot. Bonds2

About [(1'S,3R,10'R)-1,1-dioxospiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl] trifluoromethanesulfonate

[(1'S,3R,10'R)-1,1-dioxospiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl] trifluoromethanesulfonate (PubChem CID 58806498) has the molecular formula C20H18F3NO5S2 and a molecular weight of 473.49 g/mol. Its IUPAC name is [(1'S,3R,10'R)-1,1-dioxospiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1'S,3R,10'R)-1,1-dioxospiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl] trifluoromethanesulfonate
PubChem CID58806498
Molecular FormulaC20H18F3NO5S2
Molecular Weight473.49 g/mol
Exact Mass473.06
IUPAC Name[(1'S,3R,10'R)-1,1-dioxospiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl] trifluoromethanesulfonate
SMILESO=S1(=O)N[C@]2(c3ccccc31)[C@@H]1CC[C@H]2Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1
InChIInChI=1S/C20H18F3NO5S2/c21-20(22,23)31(27,28)29-16-8-5-12-9-14-6-7-15(10-13(12)11-16)19(14)17-3-1-2-4-18(17)30(25,26)24-19/h1-5,8,11,14-15,24H,6-7,9-10H2/t14-,15+,19-/m1/s1
InChIKeyFANIOTVYECCDKM-ZRGWGRIASA-N
XLogP3.23
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(1'S,3R,10'R)-1,1-dioxospiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl] trifluoromethanesulfonate?
The IUPAC name of [(1'S,3R,10'R)-1,1-dioxospiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl] trifluoromethanesulfonate (CID 58806498) is [(1'S,3R,10'R)-1,1-dioxospiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1'S,3R,10'R)-1,1-dioxospiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1'S,3R,10'R)-1,1-dioxospiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl] trifluoromethanesulfonate is O=S1(=O)N[C@]2(c3ccccc31)[C@@H]1CC[C@H]2Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1.
What is the InChIKey of [(1'S,3R,10'R)-1,1-dioxospiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl] trifluoromethanesulfonate?
The InChIKey is FANIOTVYECCDKM-ZRGWGRIASA-N. The full InChI is InChI=1S/C20H18F3NO5S2/c21-20(22,23)31(27,28)29-16-8-5-12-9-14-6-7-15(10-13(12)11-16)19(14)17-3-1-2-4-18(17)30(25,26)24-19/h1-5,8,11,14-15,24H,6-7,9-10H2/t14-,15+,19-/m1/s1.
What are the key properties of [(1'S,3R,10'R)-1,1-dioxospiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl] trifluoromethanesulfonate?
[(1'S,3R,10'R)-1,1-dioxospiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl] trifluoromethanesulfonate has a molecular weight of 473.49 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,3R,10'R)-1,1-dioxospiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58806498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).