1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;trimethyl(oxiran-2-ylmethyl)azanium

C21H22F6NO5S2+ — CID 159128401

IUPAC1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;trimethyl(oxiran-2-ylmethyl)azanium
SMILESC[N+](C)(C)CC1CO1.O=S(=O)(c1ccc2c(c1S(=O)(=O)C(F)(F)F)Cc1ccccc1-2)C(F)(F)F
InChIInChI=1S/C15H8F6O4S2.C6H14NO/c16-14(17,18)26(22,23)12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)27(24,25)15(19,20)21;1-7(2,3)4-6-5-8-6/h1-6H,7H2;6H,4-5H2,1-3H3/q;+1
InChIKeyKGOLAVPOQDAXCL-UHFFFAOYSA-N
MW546.53 g/mol
LogP3.94
Rot. Bonds4

About 1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;trimethyl(oxiran-2-ylmethyl)azanium

1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;trimethyl(oxiran-2-ylmethyl)azanium (PubChem CID 159128401) has the molecular formula C21H22F6NO5S2+ and a molecular weight of 546.53 g/mol. Its IUPAC name is 1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;trimethyl(oxiran-2-ylmethyl)azanium.

Molecular Properties

Compound Name1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;trimethyl(oxiran-2-ylmethyl)azanium
PubChem CID159128401
Molecular FormulaC21H22F6NO5S2+
Molecular Weight546.53 g/mol
Exact Mass546.08
IUPAC Name1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;trimethyl(oxiran-2-ylmethyl)azanium
SMILESC[N+](C)(C)CC1CO1.O=S(=O)(c1ccc2c(c1S(=O)(=O)C(F)(F)F)Cc1ccccc1-2)C(F)(F)F
InChIInChI=1S/C15H8F6O4S2.C6H14NO/c16-14(17,18)26(22,23)12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)27(24,25)15(19,20)21;1-7(2,3)4-6-5-8-6/h1-6H,7H2;6H,4-5H2,1-3H3/q;+1
InChIKeyKGOLAVPOQDAXCL-UHFFFAOYSA-N
XLogP3.94
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.53
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;trimethyl(oxiran-2-ylmethyl)azanium?
The IUPAC name of 1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;trimethyl(oxiran-2-ylmethyl)azanium (CID 159128401) is 1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;trimethyl(oxiran-2-ylmethyl)azanium.
What is the SMILES notation for 1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;trimethyl(oxiran-2-ylmethyl)azanium?
The canonical SMILES for 1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;trimethyl(oxiran-2-ylmethyl)azanium is C[N+](C)(C)CC1CO1.O=S(=O)(c1ccc2c(c1S(=O)(=O)C(F)(F)F)Cc1ccccc1-2)C(F)(F)F.
What is the InChIKey of 1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;trimethyl(oxiran-2-ylmethyl)azanium?
The InChIKey is KGOLAVPOQDAXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F6O4S2.C6H14NO/c16-14(17,18)26(22,23)12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)27(24,25)15(19,20)21;1-7(2,3)4-6-5-8-6/h1-6H,7H2;6H,4-5H2,1-3H3/q;+1.
What are the key properties of 1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;trimethyl(oxiran-2-ylmethyl)azanium?
1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;trimethyl(oxiran-2-ylmethyl)azanium has a molecular weight of 546.53 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(trifluoromethylsulfonyl)-9H-fluorene;trimethyl(oxiran-2-ylmethyl)azanium is sourced from PubChem (CID 159128401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).