[(2S,3S,4R,5R)-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]-2-propan-2-yloxyoxolan-3-yl] trifluoromethanesulfonate

C23H25F3N2O11S — CID 118060071

IUPAC[(2S,3S,4R,5R)-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]-2-propan-2-yloxyoxolan-3-yl] trifluoromethanesulfonate
SMILESCC(C)O[C@H]1O[C@H](COCc2ccc([N+](=O)[O-])cc2)[C@@H](OCc2ccc([N+](=O)[O-])cc2)[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H25F3N2O11S/c1-14(2)37-22-21(39-40(33,34)23(24,25)26)20(36-12-16-5-9-18(10-6-16)28(31)32)19(38-22)13-35-11-15-3-7-17(8-4-15)27(29)30/h3-10,14,19-22H,11-13H2,1-2H3/t19-,20-,21+,22+/m1/s1
InChIKeyHOSWAAXQNRBFEH-CZYKHXBRSA-N
MW594.52 g/mol
LogP3.99
Rot. Bonds13

About [(2S,3S,4R,5R)-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]-2-propan-2-yloxyoxolan-3-yl] trifluoromethanesulfonate

[(2S,3S,4R,5R)-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]-2-propan-2-yloxyoxolan-3-yl] trifluoromethanesulfonate (PubChem CID 118060071) has the molecular formula C23H25F3N2O11S and a molecular weight of 594.52 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]-2-propan-2-yloxyoxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]-2-propan-2-yloxyoxolan-3-yl] trifluoromethanesulfonate
PubChem CID118060071
Molecular FormulaC23H25F3N2O11S
Molecular Weight594.52 g/mol
Exact Mass594.11
IUPAC Name[(2S,3S,4R,5R)-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]-2-propan-2-yloxyoxolan-3-yl] trifluoromethanesulfonate
SMILESCC(C)O[C@H]1O[C@H](COCc2ccc([N+](=O)[O-])cc2)[C@@H](OCc2ccc([N+](=O)[O-])cc2)[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H25F3N2O11S/c1-14(2)37-22-21(39-40(33,34)23(24,25)26)20(36-12-16-5-9-18(10-6-16)28(31)32)19(38-22)13-35-11-15-3-7-17(8-4-15)27(29)30/h3-10,14,19-22H,11-13H2,1-2H3/t19-,20-,21+,22+/m1/s1
InChIKeyHOSWAAXQNRBFEH-CZYKHXBRSA-N
XLogP3.99
TPSA166.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]-2-propan-2-yloxyoxolan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(2S,3S,4R,5R)-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]-2-propan-2-yloxyoxolan-3-yl] trifluoromethanesulfonate (CID 118060071) is [(2S,3S,4R,5R)-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]-2-propan-2-yloxyoxolan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S,3S,4R,5R)-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]-2-propan-2-yloxyoxolan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2S,3S,4R,5R)-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]-2-propan-2-yloxyoxolan-3-yl] trifluoromethanesulfonate is CC(C)O[C@H]1O[C@H](COCc2ccc([N+](=O)[O-])cc2)[C@@H](OCc2ccc([N+](=O)[O-])cc2)[C@@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2S,3S,4R,5R)-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]-2-propan-2-yloxyoxolan-3-yl] trifluoromethanesulfonate?
The InChIKey is HOSWAAXQNRBFEH-CZYKHXBRSA-N. The full InChI is InChI=1S/C23H25F3N2O11S/c1-14(2)37-22-21(39-40(33,34)23(24,25)26)20(36-12-16-5-9-18(10-6-16)28(31)32)19(38-22)13-35-11-15-3-7-17(8-4-15)27(29)30/h3-10,14,19-22H,11-13H2,1-2H3/t19-,20-,21+,22+/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]-2-propan-2-yloxyoxolan-3-yl] trifluoromethanesulfonate?
[(2S,3S,4R,5R)-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]-2-propan-2-yloxyoxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 594.52 g/mol, XLogP of 3.99, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]-2-propan-2-yloxyoxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118060071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).