1,1-difluoro-2-[[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]-2-oxoethanesulfonic acid

C13H14F2O12S — CID 118569884

IUPAC1,1-difluoro-2-[[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]-2-oxoethanesulfonic acid
SMILESCOC(=O)CC1(C)O[C@H]2O[C@H]3[C@H](OC(=O)[C@H]3OC(=O)C(F)(F)S(=O)(=O)O)[C@H]2O1
InChIInChI=1S/C13H14F2O12S/c1-12(3-4(16)22-2)26-8-6-5(24-10(8)27-12)7(9(17)23-6)25-11(18)13(14,15)28(19,20)21/h5-8,10H,3H2,1-2H3,(H,19,20,21)/t5-,6-,7-,8+,10+,12?/m0/s1
InChIKeyPYAHTPRJEQOKEC-RAIZKPTKSA-N
MW432.31 g/mol
LogP-1.28
Rot. Bonds5

About 1,1-difluoro-2-[[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]-2-oxoethanesulfonic acid (PubChem CID 118569884) has the molecular formula C13H14F2O12S and a molecular weight of 432.31 g/mol. Its IUPAC name is 1,1-difluoro-2-[[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]-2-oxoethanesulfonic acid
PubChem CID118569884
Molecular FormulaC13H14F2O12S
Molecular Weight432.31 g/mol
Exact Mass432.02
IUPAC Name1,1-difluoro-2-[[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]-2-oxoethanesulfonic acid
SMILESCOC(=O)CC1(C)O[C@H]2O[C@H]3[C@H](OC(=O)[C@H]3OC(=O)C(F)(F)S(=O)(=O)O)[C@H]2O1
InChIInChI=1S/C13H14F2O12S/c1-12(3-4(16)22-2)26-8-6-5(24-10(8)27-12)7(9(17)23-6)25-11(18)13(14,15)28(19,20)21/h5-8,10H,3H2,1-2H3,(H,19,20,21)/t5-,6-,7-,8+,10+,12?/m0/s1
InChIKeyPYAHTPRJEQOKEC-RAIZKPTKSA-N
XLogP-1.28
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.31
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]-2-oxoethanesulfonic acid (CID 118569884) is 1,1-difluoro-2-[[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]-2-oxoethanesulfonic acid is COC(=O)CC1(C)O[C@H]2O[C@H]3[C@H](OC(=O)[C@H]3OC(=O)C(F)(F)S(=O)(=O)O)[C@H]2O1.
What is the InChIKey of 1,1-difluoro-2-[[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]-2-oxoethanesulfonic acid?
The InChIKey is PYAHTPRJEQOKEC-RAIZKPTKSA-N. The full InChI is InChI=1S/C13H14F2O12S/c1-12(3-4(16)22-2)26-8-6-5(24-10(8)27-12)7(9(17)23-6)25-11(18)13(14,15)28(19,20)21/h5-8,10H,3H2,1-2H3,(H,19,20,21)/t5-,6-,7-,8+,10+,12?/m0/s1.
What are the key properties of 1,1-difluoro-2-[[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 432.31 g/mol, XLogP of -1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[(1S,2R,6R,8S,9S)-4-(2-methoxy-2-oxoethyl)-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 118569884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).