sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate

C16H19F3NaO12S2+ — CID 11432771

IUPACsodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate
SMILESCO[C@@H]1O[C@@H](C)[C@H](OC(=O)Cc2ccc(C(F)(F)F)cc2)[C@@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O.[Na+]
InChIInChI=1S/C16H19F3O12S2.Na/c1-8-12(29-11(20)7-9-3-5-10(6-4-9)16(17,18)19)13(30-32(21,22)23)14(15(27-2)28-8)31-33(24,25)26;/h3-6,8,12-15H,7H2,1-2H3,(H,21,22,23)(H,24,25,26);/q;+1/t8-,12-,13+,14+,15+;/m0./s1
InChIKeyJHDAMTRJBNCOHU-JHSOJJMCSA-N
MW547.43 g/mol
LogP-2.07
Rot. Bonds8

About sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate

sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 11432771) has the molecular formula C16H19F3NaO12S2+ and a molecular weight of 547.43 g/mol. Its IUPAC name is sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namesodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID11432771
Molecular FormulaC16H19F3NaO12S2+
Molecular Weight547.43 g/mol
Exact Mass547.02
IUPAC Namesodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate
SMILESCO[C@@H]1O[C@@H](C)[C@H](OC(=O)Cc2ccc(C(F)(F)F)cc2)[C@@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O.[Na+]
InChIInChI=1S/C16H19F3O12S2.Na/c1-8-12(29-11(20)7-9-3-5-10(6-4-9)16(17,18)19)13(30-32(21,22)23)14(15(27-2)28-8)31-33(24,25)26;/h3-6,8,12-15H,7H2,1-2H3,(H,21,22,23)(H,24,25,26);/q;+1/t8-,12-,13+,14+,15+;/m0./s1
InChIKeyJHDAMTRJBNCOHU-JHSOJJMCSA-N
XLogP-2.07
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.43
LogP ≤ 5-2.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate with MolForge

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Related Compounds

[(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate
CID 11432772
cyclohexyl 2-[4-(trifluoromethyl)phenyl]acetate
CID 52537150
(2R,3S,4R,5R,6S)-3,4,5-tris(chlorosulfonyloxy)-2-methoxy-6-methyloxane
CID 23261854
(2S,3R,4S,6R)-6-methoxy-2-methyl-3-[[4-(trifluoromethyl)phenyl]methoxy]oxan-4-ol
CID 11404406
3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 79202389
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094517
dideuterio-[4-(trifluoromethyl)phenyl]methanesulfonic acid
CID 162617570
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
1-(2,6-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 63909222
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
[(2R,3R,4S,5S,6S)-4,5,6-trimethoxy-2-methyloxan-3-yl] acetate
CID 22214876

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate (CID 11432771) is sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate is CO[C@@H]1O[C@@H](C)[C@H](OC(=O)Cc2ccc(C(F)(F)F)cc2)[C@@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O.[Na+].
What is the InChIKey of sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is JHDAMTRJBNCOHU-JHSOJJMCSA-N. The full InChI is InChI=1S/C16H19F3O12S2.Na/c1-8-12(29-11(20)7-9-3-5-10(6-4-9)16(17,18)19)13(30-32(21,22)23)14(15(27-2)28-8)31-33(24,25)26;/h3-6,8,12-15H,7H2,1-2H3,(H,21,22,23)(H,24,25,26);/q;+1/t8-,12-,13+,14+,15+;/m0./s1.
What are the key properties of sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate?
sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 547.43 g/mol, XLogP of -2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 11432771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).