(19-hydroxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-3-yl) trifluoromethanesulfonate

C19H10BF3O6S — CID 132539143

IUPAC(19-hydroxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-3-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2c1B1c3c(O)cccc3Oc3cccc(c31)O2)C(F)(F)F
InChIInChI=1S/C19H10BF3O6S/c21-19(22,23)30(25,26)29-15-9-3-8-14-18(15)20-16-10(24)4-1-5-11(16)27-12-6-2-7-13(28-14)17(12)20/h1-9,24H
InChIKeyLQEKGPKMDNYUAY-UHFFFAOYSA-N
MW434.16 g/mol
LogP2.35
Rot. Bonds2

About (19-hydroxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-3-yl) trifluoromethanesulfonate

(19-hydroxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-3-yl) trifluoromethanesulfonate (PubChem CID 132539143) has the molecular formula C19H10BF3O6S and a molecular weight of 434.16 g/mol. Its IUPAC name is (19-hydroxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(19-hydroxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-3-yl) trifluoromethanesulfonate
PubChem CID132539143
Molecular FormulaC19H10BF3O6S
Molecular Weight434.16 g/mol
Exact Mass434.02
IUPAC Name(19-hydroxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-3-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc2c1B1c3c(O)cccc3Oc3cccc(c31)O2)C(F)(F)F
InChIInChI=1S/C19H10BF3O6S/c21-19(22,23)30(25,26)29-15-9-3-8-14-18(15)20-16-10(24)4-1-5-11(16)27-12-6-2-7-13(28-14)17(12)20/h1-9,24H
InChIKeyLQEKGPKMDNYUAY-UHFFFAOYSA-N
XLogP2.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.16
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 (19-hydroxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-3-yl) trifluoromethanesulfonate?
The IUPAC name of (19-hydroxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-3-yl) trifluoromethanesulfonate (CID 132539143) is (19-hydroxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (19-hydroxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (19-hydroxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-3-yl) trifluoromethanesulfonate is O=S(=O)(Oc1cccc2c1B1c3c(O)cccc3Oc3cccc(c31)O2)C(F)(F)F.
What is the InChIKey of (19-hydroxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-3-yl) trifluoromethanesulfonate?
The InChIKey is LQEKGPKMDNYUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BF3O6S/c21-19(22,23)30(25,26)29-15-9-3-8-14-18(15)20-16-10(24)4-1-5-11(16)27-12-6-2-7-13(28-14)17(12)20/h1-9,24H.
What are the key properties of (19-hydroxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-3-yl) trifluoromethanesulfonate?
(19-hydroxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-3-yl) trifluoromethanesulfonate has a molecular weight of 434.16 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (19-hydroxy-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 132539143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).