[(1S,5R,8S,12R)-1,5,6,7,8,12,13,14,15,15,16,16-dodecachloro-10-(trifluoromethylsulfonyloxy)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl] trifluoromethanesulfonate

C18Cl12F6O6S2 — CID 56956393

IUPAC[(1S,5R,8S,12R)-1,5,6,7,8,12,13,14,15,15,16,16-dodecachloro-10-(trifluoromethylsulfonyloxy)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c2c(c(OS(=O)(=O)C(F)(F)F)c3c1[C@@]1(Cl)C(Cl)=C(Cl)[C@]3(Cl)C1(Cl)Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl)C(F)(F)F
InChIInChI=1S/C18Cl12F6O6S2/c19-7-8(20)12(24)2-1(11(7,23)15(12,27)28)5(41-43(37,38)17(31,32)33)3-4(6(2)42-44(39,40)18(34,35)36)14(26)10(22)9(21)13(3,25)16(14,29)30/t11-,12+,13+,14-
InChIKeyUCOCSIHUKPANRQ-LVEBTZEWSA-N
MW915.75 g/mol
LogP9.66
Rot. Bonds4

About [(1S,5R,8S,12R)-1,5,6,7,8,12,13,14,15,15,16,16-dodecachloro-10-(trifluoromethylsulfonyloxy)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl] trifluoromethanesulfonate

[(1S,5R,8S,12R)-1,5,6,7,8,12,13,14,15,15,16,16-dodecachloro-10-(trifluoromethylsulfonyloxy)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl] trifluoromethanesulfonate (PubChem CID 56956393) has the molecular formula C18Cl12F6O6S2 and a molecular weight of 915.75 g/mol. Its IUPAC name is [(1S,5R,8S,12R)-1,5,6,7,8,12,13,14,15,15,16,16-dodecachloro-10-(trifluoromethylsulfonyloxy)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,5R,8S,12R)-1,5,6,7,8,12,13,14,15,15,16,16-dodecachloro-10-(trifluoromethylsulfonyloxy)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl] trifluoromethanesulfonate
PubChem CID56956393
Molecular FormulaC18Cl12F6O6S2
Molecular Weight915.75 g/mol
Exact Mass909.53
IUPAC Name[(1S,5R,8S,12R)-1,5,6,7,8,12,13,14,15,15,16,16-dodecachloro-10-(trifluoromethylsulfonyloxy)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c2c(c(OS(=O)(=O)C(F)(F)F)c3c1[C@@]1(Cl)C(Cl)=C(Cl)[C@]3(Cl)C1(Cl)Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl)C(F)(F)F
InChIInChI=1S/C18Cl12F6O6S2/c19-7-8(20)12(24)2-1(11(7,23)15(12,27)28)5(41-43(37,38)17(31,32)33)3-4(6(2)42-44(39,40)18(34,35)36)14(26)10(22)9(21)13(3,25)16(14,29)30/t11-,12+,13+,14-
InChIKeyUCOCSIHUKPANRQ-LVEBTZEWSA-N
XLogP9.66
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.75
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [(1S,5R,8S,12R)-1,5,6,7,8,12,13,14,15,15,16,16-dodecachloro-10-(trifluoromethylsulfonyloxy)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl] trifluoromethanesulfonate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,8S,12R)-1,5,6,7,8,12,13,14,15,15,16,16-dodecachloro-10-(trifluoromethylsulfonyloxy)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl] trifluoromethanesulfonate?
The IUPAC name of [(1S,5R,8S,12R)-1,5,6,7,8,12,13,14,15,15,16,16-dodecachloro-10-(trifluoromethylsulfonyloxy)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl] trifluoromethanesulfonate (CID 56956393) is [(1S,5R,8S,12R)-1,5,6,7,8,12,13,14,15,15,16,16-dodecachloro-10-(trifluoromethylsulfonyloxy)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S,5R,8S,12R)-1,5,6,7,8,12,13,14,15,15,16,16-dodecachloro-10-(trifluoromethylsulfonyloxy)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl] trifluoromethanesulfonate?
The canonical SMILES for [(1S,5R,8S,12R)-1,5,6,7,8,12,13,14,15,15,16,16-dodecachloro-10-(trifluoromethylsulfonyloxy)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl] trifluoromethanesulfonate is O=S(=O)(Oc1c2c(c(OS(=O)(=O)C(F)(F)F)c3c1[C@@]1(Cl)C(Cl)=C(Cl)[C@]3(Cl)C1(Cl)Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl)C(F)(F)F.
What is the InChIKey of [(1S,5R,8S,12R)-1,5,6,7,8,12,13,14,15,15,16,16-dodecachloro-10-(trifluoromethylsulfonyloxy)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl] trifluoromethanesulfonate?
The InChIKey is UCOCSIHUKPANRQ-LVEBTZEWSA-N. The full InChI is InChI=1S/C18Cl12F6O6S2/c19-7-8(20)12(24)2-1(11(7,23)15(12,27)28)5(41-43(37,38)17(31,32)33)3-4(6(2)42-44(39,40)18(34,35)36)14(26)10(22)9(21)13(3,25)16(14,29)30/t11-,12+,13+,14-.
What are the key properties of [(1S,5R,8S,12R)-1,5,6,7,8,12,13,14,15,15,16,16-dodecachloro-10-(trifluoromethylsulfonyloxy)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl] trifluoromethanesulfonate?
[(1S,5R,8S,12R)-1,5,6,7,8,12,13,14,15,15,16,16-dodecachloro-10-(trifluoromethylsulfonyloxy)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl] trifluoromethanesulfonate has a molecular weight of 915.75 g/mol, XLogP of 9.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,8S,12R)-1,5,6,7,8,12,13,14,15,15,16,16-dodecachloro-10-(trifluoromethylsulfonyloxy)-3-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),6,10,13-pentaenyl] trifluoromethanesulfonate is sourced from PubChem (CID 56956393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).