1,1-difluoro-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid

C11H13F5O7S — CID 163561958

IUPAC1,1-difluoro-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid
SMILESC=C(C(=O)OC(CC)CC(=O)OCC(F)(F)S(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C11H13F5O7S/c1-3-7(23-9(18)6(2)11(14,15)16)4-8(17)22-5-10(12,13)24(19,20)21/h7H,2-5H2,1H3,(H,19,20,21)
InChIKeyFRYKTWJAHJNDKO-UHFFFAOYSA-N
MW384.28 g/mol
LogP1.84
Rot. Bonds8

About 1,1-difluoro-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid

1,1-difluoro-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid (PubChem CID 163561958) has the molecular formula C11H13F5O7S and a molecular weight of 384.28 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid
PubChem CID163561958
Molecular FormulaC11H13F5O7S
Molecular Weight384.28 g/mol
Exact Mass384.03
IUPAC Name1,1-difluoro-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid
SMILESC=C(C(=O)OC(CC)CC(=O)OCC(F)(F)S(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C11H13F5O7S/c1-3-7(23-9(18)6(2)11(14,15)16)4-8(17)22-5-10(12,13)24(19,20)21/h7H,2-5H2,1H3,(H,19,20,21)
InChIKeyFRYKTWJAHJNDKO-UHFFFAOYSA-N
XLogP1.84
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid (CID 163561958) is 1,1-difluoro-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid is C=C(C(=O)OC(CC)CC(=O)OCC(F)(F)S(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid?
The InChIKey is FRYKTWJAHJNDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F5O7S/c1-3-7(23-9(18)6(2)11(14,15)16)4-8(17)22-5-10(12,13)24(19,20)21/h7H,2-5H2,1H3,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid?
1,1-difluoro-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid has a molecular weight of 384.28 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-[2-(trifluoromethyl)prop-2-enoyloxy]pentanoyloxy]ethanesulfonic acid is sourced from PubChem (CID 163561958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).