1,1,1,5,5,5-hexafluoro-2,4-disulfo-3-(2,2,2-trifluoro-1-sulfoethyl)pentan-3-olate

C7H6F9O10S3- — CID 151065155

IUPAC1,1,1,5,5,5-hexafluoro-2,4-disulfo-3-(2,2,2-trifluoro-1-sulfoethyl)pentan-3-olate
SMILESO=S(=O)(O)C(C(F)(F)F)C([O-])(C(C(F)(F)F)S(=O)(=O)O)C(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C7H6F9O10S3/c8-5(9,10)1(27(18,19)20)4(17,2(6(11,12)13)28(21,22)23)3(7(14,15)16)29(24,25)26/h1-3H,(H,18,19,20)(H,21,22,23)(H,24,25,26)/q-1
InChIKeyMGZCOZFKSKVXPF-UHFFFAOYSA-N
MW517.30 g/mol
LogP-0.46
Rot. Bonds6

About 1,1,1,5,5,5-hexafluoro-2,4-disulfo-3-(2,2,2-trifluoro-1-sulfoethyl)pentan-3-olate

1,1,1,5,5,5-hexafluoro-2,4-disulfo-3-(2,2,2-trifluoro-1-sulfoethyl)pentan-3-olate (PubChem CID 151065155) has the molecular formula C7H6F9O10S3- and a molecular weight of 517.30 g/mol. Its IUPAC name is 1,1,1,5,5,5-hexafluoro-2,4-disulfo-3-(2,2,2-trifluoro-1-sulfoethyl)pentan-3-olate.

Molecular Properties

Compound Name1,1,1,5,5,5-hexafluoro-2,4-disulfo-3-(2,2,2-trifluoro-1-sulfoethyl)pentan-3-olate
PubChem CID151065155
Molecular FormulaC7H6F9O10S3-
Molecular Weight517.30 g/mol
Exact Mass516.90
IUPAC Name1,1,1,5,5,5-hexafluoro-2,4-disulfo-3-(2,2,2-trifluoro-1-sulfoethyl)pentan-3-olate
SMILESO=S(=O)(O)C(C(F)(F)F)C([O-])(C(C(F)(F)F)S(=O)(=O)O)C(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C7H6F9O10S3/c8-5(9,10)1(27(18,19)20)4(17,2(6(11,12)13)28(21,22)23)3(7(14,15)16)29(24,25)26/h1-3H,(H,18,19,20)(H,21,22,23)(H,24,25,26)/q-1
InChIKeyMGZCOZFKSKVXPF-UHFFFAOYSA-N
XLogP-0.46
TPSA186.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.30
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,5,5,5-hexafluoro-2,4-disulfo-3-(2,2,2-trifluoro-1-sulfoethyl)pentan-3-olate?
The IUPAC name of 1,1,1,5,5,5-hexafluoro-2,4-disulfo-3-(2,2,2-trifluoro-1-sulfoethyl)pentan-3-olate (CID 151065155) is 1,1,1,5,5,5-hexafluoro-2,4-disulfo-3-(2,2,2-trifluoro-1-sulfoethyl)pentan-3-olate.
What is the SMILES notation for 1,1,1,5,5,5-hexafluoro-2,4-disulfo-3-(2,2,2-trifluoro-1-sulfoethyl)pentan-3-olate?
The canonical SMILES for 1,1,1,5,5,5-hexafluoro-2,4-disulfo-3-(2,2,2-trifluoro-1-sulfoethyl)pentan-3-olate is O=S(=O)(O)C(C(F)(F)F)C([O-])(C(C(F)(F)F)S(=O)(=O)O)C(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 1,1,1,5,5,5-hexafluoro-2,4-disulfo-3-(2,2,2-trifluoro-1-sulfoethyl)pentan-3-olate?
The InChIKey is MGZCOZFKSKVXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F9O10S3/c8-5(9,10)1(27(18,19)20)4(17,2(6(11,12)13)28(21,22)23)3(7(14,15)16)29(24,25)26/h1-3H,(H,18,19,20)(H,21,22,23)(H,24,25,26)/q-1.
What are the key properties of 1,1,1,5,5,5-hexafluoro-2,4-disulfo-3-(2,2,2-trifluoro-1-sulfoethyl)pentan-3-olate?
1,1,1,5,5,5-hexafluoro-2,4-disulfo-3-(2,2,2-trifluoro-1-sulfoethyl)pentan-3-olate has a molecular weight of 517.30 g/mol, XLogP of -0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5,5,5-hexafluoro-2,4-disulfo-3-(2,2,2-trifluoro-1-sulfoethyl)pentan-3-olate is sourced from PubChem (CID 151065155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).