1,4,8,11-tetrakis(trifluoromethylsulfonyl)-1,4,8,11-tetrazacyclotetradecane

C14H20F12N4O8S4 — CID 23295532

IUPAC1,4,8,11-tetrakis(trifluoromethylsulfonyl)-1,4,8,11-tetrazacyclotetradecane
SMILESO=S(=O)(N1CCCN(S(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C14H20F12N4O8S4/c15-11(16,17)39(31,32)27-3-1-4-28(40(33,34)12(18,19)20)8-10-30(42(37,38)14(24,25)26)6-2-5-29(9-7-27)41(35,36)13(21,22)23/h1-10H2
InChIKeyZMFQQEDTBCFGHA-UHFFFAOYSA-N
MW728.58 g/mol
LogP1.39
Rot. Bonds4

About 1,4,8,11-tetrakis(trifluoromethylsulfonyl)-1,4,8,11-tetrazacyclotetradecane

1,4,8,11-tetrakis(trifluoromethylsulfonyl)-1,4,8,11-tetrazacyclotetradecane (PubChem CID 23295532) has the molecular formula C14H20F12N4O8S4 and a molecular weight of 728.58 g/mol. Its IUPAC name is 1,4,8,11-tetrakis(trifluoromethylsulfonyl)-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name1,4,8,11-tetrakis(trifluoromethylsulfonyl)-1,4,8,11-tetrazacyclotetradecane
PubChem CID23295532
Molecular FormulaC14H20F12N4O8S4
Molecular Weight728.58 g/mol
Exact Mass728.00
IUPAC Name1,4,8,11-tetrakis(trifluoromethylsulfonyl)-1,4,8,11-tetrazacyclotetradecane
SMILESO=S(=O)(N1CCCN(S(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C14H20F12N4O8S4/c15-11(16,17)39(31,32)27-3-1-4-28(40(33,34)12(18,19)20)8-10-30(42(37,38)14(24,25)26)6-2-5-29(9-7-27)41(35,36)13(21,22)23/h1-10H2
InChIKeyZMFQQEDTBCFGHA-UHFFFAOYSA-N
XLogP1.39
TPSA149.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.58
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,4,8,11-tetrakis(trifluoromethylsulfonyl)-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 1,4,8,11-tetrakis(trifluoromethylsulfonyl)-1,4,8,11-tetrazacyclotetradecane (CID 23295532) is 1,4,8,11-tetrakis(trifluoromethylsulfonyl)-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 1,4,8,11-tetrakis(trifluoromethylsulfonyl)-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 1,4,8,11-tetrakis(trifluoromethylsulfonyl)-1,4,8,11-tetrazacyclotetradecane is O=S(=O)(N1CCCN(S(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)C(F)(F)F)CCCN(S(=O)(=O)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of 1,4,8,11-tetrakis(trifluoromethylsulfonyl)-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is ZMFQQEDTBCFGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F12N4O8S4/c15-11(16,17)39(31,32)27-3-1-4-28(40(33,34)12(18,19)20)8-10-30(42(37,38)14(24,25)26)6-2-5-29(9-7-27)41(35,36)13(21,22)23/h1-10H2.
What are the key properties of 1,4,8,11-tetrakis(trifluoromethylsulfonyl)-1,4,8,11-tetrazacyclotetradecane?
1,4,8,11-tetrakis(trifluoromethylsulfonyl)-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 728.58 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8,11-tetrakis(trifluoromethylsulfonyl)-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 23295532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).