2-methoxycarbonyl-6-[4-(trifluoromethylsulfonyl)phenyl]tetrazinane-5-carboxylic acid

C12H13F3N4O6S — CID 161155676

IUPAC2-methoxycarbonyl-6-[4-(trifluoromethylsulfonyl)phenyl]tetrazinane-5-carboxylic acid
SMILESCOC(=O)N1NNC(C(=O)O)C(c2ccc(S(=O)(=O)C(F)(F)F)cc2)N1
InChIInChI=1S/C12H13F3N4O6S/c1-25-11(22)19-17-8(9(10(20)21)16-18-19)6-2-4-7(5-3-6)26(23,24)12(13,14)15/h2-5,8-9,16-18H,1H3,(H,20,21)
InChIKeyUPGKLSGDKNPVBU-UHFFFAOYSA-N
MW398.32 g/mol
LogP0.07
Rot. Bonds3

About 2-methoxycarbonyl-6-[4-(trifluoromethylsulfonyl)phenyl]tetrazinane-5-carboxylic acid

2-methoxycarbonyl-6-[4-(trifluoromethylsulfonyl)phenyl]tetrazinane-5-carboxylic acid (PubChem CID 161155676) has the molecular formula C12H13F3N4O6S and a molecular weight of 398.32 g/mol. Its IUPAC name is 2-methoxycarbonyl-6-[4-(trifluoromethylsulfonyl)phenyl]tetrazinane-5-carboxylic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-6-[4-(trifluoromethylsulfonyl)phenyl]tetrazinane-5-carboxylic acid
PubChem CID161155676
Molecular FormulaC12H13F3N4O6S
Molecular Weight398.32 g/mol
Exact Mass398.05
IUPAC Name2-methoxycarbonyl-6-[4-(trifluoromethylsulfonyl)phenyl]tetrazinane-5-carboxylic acid
SMILESCOC(=O)N1NNC(C(=O)O)C(c2ccc(S(=O)(=O)C(F)(F)F)cc2)N1
InChIInChI=1S/C12H13F3N4O6S/c1-25-11(22)19-17-8(9(10(20)21)16-18-19)6-2-4-7(5-3-6)26(23,24)12(13,14)15/h2-5,8-9,16-18H,1H3,(H,20,21)
InChIKeyUPGKLSGDKNPVBU-UHFFFAOYSA-N
XLogP0.07
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-6-[4-(trifluoromethylsulfonyl)phenyl]tetrazinane-5-carboxylic acid?
The IUPAC name of 2-methoxycarbonyl-6-[4-(trifluoromethylsulfonyl)phenyl]tetrazinane-5-carboxylic acid (CID 161155676) is 2-methoxycarbonyl-6-[4-(trifluoromethylsulfonyl)phenyl]tetrazinane-5-carboxylic acid.
What is the SMILES notation for 2-methoxycarbonyl-6-[4-(trifluoromethylsulfonyl)phenyl]tetrazinane-5-carboxylic acid?
The canonical SMILES for 2-methoxycarbonyl-6-[4-(trifluoromethylsulfonyl)phenyl]tetrazinane-5-carboxylic acid is COC(=O)N1NNC(C(=O)O)C(c2ccc(S(=O)(=O)C(F)(F)F)cc2)N1.
What is the InChIKey of 2-methoxycarbonyl-6-[4-(trifluoromethylsulfonyl)phenyl]tetrazinane-5-carboxylic acid?
The InChIKey is UPGKLSGDKNPVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O6S/c1-25-11(22)19-17-8(9(10(20)21)16-18-19)6-2-4-7(5-3-6)26(23,24)12(13,14)15/h2-5,8-9,16-18H,1H3,(H,20,21).
What are the key properties of 2-methoxycarbonyl-6-[4-(trifluoromethylsulfonyl)phenyl]tetrazinane-5-carboxylic acid?
2-methoxycarbonyl-6-[4-(trifluoromethylsulfonyl)phenyl]tetrazinane-5-carboxylic acid has a molecular weight of 398.32 g/mol, XLogP of 0.07, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-6-[4-(trifluoromethylsulfonyl)phenyl]tetrazinane-5-carboxylic acid is sourced from PubChem (CID 161155676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).