1,1-difluoro-2-oxo-2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]ethanesulfonic acid

C11H14F2O9S2 — CID 89000357

IUPAC1,1-difluoro-2-oxo-2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]ethanesulfonic acid
SMILESCC1C2(C)OC3C(C2OC(=O)C(F)(F)S(=O)(=O)O)S(=O)(=O)OC31C
InChIInChI=1S/C11H14F2O9S2/c1-4-9(2)6(20-8(14)11(12,13)24(17,18)19)5-7(21-9)10(4,3)22-23(5,15)16/h4-7H,1-3H3,(H,17,18,19)
InChIKeyYGHAAFRZQFMLAZ-UHFFFAOYSA-N
MW392.35 g/mol
LogP-0.33
Rot. Bonds3

About 1,1-difluoro-2-oxo-2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]ethanesulfonic acid (PubChem CID 89000357) has the molecular formula C11H14F2O9S2 and a molecular weight of 392.35 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]ethanesulfonic acid
PubChem CID89000357
Molecular FormulaC11H14F2O9S2
Molecular Weight392.35 g/mol
Exact Mass392.00
IUPAC Name1,1-difluoro-2-oxo-2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]ethanesulfonic acid
SMILESCC1C2(C)OC3C(C2OC(=O)C(F)(F)S(=O)(=O)O)S(=O)(=O)OC31C
InChIInChI=1S/C11H14F2O9S2/c1-4-9(2)6(20-8(14)11(12,13)24(17,18)19)5-7(21-9)10(4,3)22-23(5,15)16/h4-7H,1-3H3,(H,17,18,19)
InChIKeyYGHAAFRZQFMLAZ-UHFFFAOYSA-N
XLogP-0.33
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', '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-oxo-2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]ethanesulfonic acid (CID 89000357) is 1,1-difluoro-2-oxo-2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]ethanesulfonic acid is CC1C2(C)OC3C(C2OC(=O)C(F)(F)S(=O)(=O)O)S(=O)(=O)OC31C.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]ethanesulfonic acid?
The InChIKey is YGHAAFRZQFMLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O9S2/c1-4-9(2)6(20-8(14)11(12,13)24(17,18)19)5-7(21-9)10(4,3)22-23(5,15)16/h4-7H,1-3H3,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-oxo-2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]ethanesulfonic acid has a molecular weight of 392.35 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[(1,2,3-trimethyl-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]ethanesulfonic acid is sourced from PubChem (CID 89000357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).