CID 175934656

C8H9F3N2NaO6S — CID 175934656

IUPAC—
SMILESO=C1N2OS(=O)(=O)O[C@]3(COC(F)(F)F)CC[C@@H]2CN13.[Na]
InChIInChI=1S/C8H9F3N2O6S.Na/c9-8(10,11)17-4-7-2-1-5-3-12(7)6(14)13(5)19-20(15,16)18-7;/h5H,1-4H2;/t5-,7+;/m1./s1
InChIKeyUKEZMCBWEUZTJY-PACXSXMQSA-N
MW341.22 g/mol
LogP-0.06
Rot. Bonds2

About CID 175934656

CID 175934656 (PubChem CID 175934656) has the molecular formula C8H9F3N2NaO6S and a molecular weight of 341.22 g/mol.

Molecular Properties

Compound NameCID 175934656
PubChem CID175934656
Molecular FormulaC8H9F3N2NaO6S
Molecular Weight341.22 g/mol
Exact Mass341.00
IUPAC Name—
SMILESO=C1N2OS(=O)(=O)O[C@]3(COC(F)(F)F)CC[C@@H]2CN13.[Na]
InChIInChI=1S/C8H9F3N2O6S.Na/c9-8(10,11)17-4-7-2-1-5-3-12(7)6(14)13(5)19-20(15,16)18-7;/h5H,1-4H2;/t5-,7+;/m1./s1
InChIKeyUKEZMCBWEUZTJY-PACXSXMQSA-N
XLogP-0.06
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

sodium;[(2S,5R)-7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 161230398
[(2S,5R)-7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 152252454
CID 175934659
CID 175934659
CID 175934662
CID 175934662
CID 175934672
CID 175934672
[7-Oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175964828
(7S,10R)-5,5-dioxo-7-(trifluoromethoxymethyl)-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934657
(7S,10R)-7-(1,1-difluoro-2-methoxyethyl)-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934663
(7S,10R)-7-(difluoromethyl)-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934671
CID 175934670
CID 175934670

Frequently Asked Questions

What is the IUPAC name of CID 175934656?
The IUPAC name of CID 175934656 (CID 175934656) is not available.
What is the SMILES notation for CID 175934656?
The canonical SMILES for CID 175934656 is O=C1N2OS(=O)(=O)O[C@]3(COC(F)(F)F)CC[C@@H]2CN13.[Na].
What is the InChIKey of CID 175934656?
The InChIKey is UKEZMCBWEUZTJY-PACXSXMQSA-N. The full InChI is InChI=1S/C8H9F3N2O6S.Na/c9-8(10,11)17-4-7-2-1-5-3-12(7)6(14)13(5)19-20(15,16)18-7;/h5H,1-4H2;/t5-,7+;/m1./s1.
What are the key properties of CID 175934656?
CID 175934656 has a molecular weight of 341.22 g/mol, XLogP of -0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175934656 is sourced from PubChem (CID 175934656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).