1,1,1-trifluoro-5-hydroxy-5-(2-hydroxyethyl)-4-propyl-6-(trifluoromethyl)undecane-2,6-disulfonic acid

C17H30F6O8S2 — CID 175014648

IUPAC1,1,1-trifluoro-5-hydroxy-5-(2-hydroxyethyl)-4-propyl-6-(trifluoromethyl)undecane-2,6-disulfonic acid
SMILESCCCCCC(C(F)(F)F)(C(O)(CCO)C(CCC)CC(C(F)(F)F)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C17H30F6O8S2/c1-3-5-6-8-15(17(21,22)23,33(29,30)31)14(25,9-10-24)12(7-4-2)11-13(16(18,19)20)32(26,27)28/h12-13,24-25H,3-11H2,1-2H3,(H,26,27,28)(H,29,30,31)
InChIKeyDSIQWIIUPDJWIQ-UHFFFAOYSA-N
MW540.54 g/mol
LogP3.49
Rot. Bonds14

About 1,1,1-trifluoro-5-hydroxy-5-(2-hydroxyethyl)-4-propyl-6-(trifluoromethyl)undecane-2,6-disulfonic acid

1,1,1-trifluoro-5-hydroxy-5-(2-hydroxyethyl)-4-propyl-6-(trifluoromethyl)undecane-2,6-disulfonic acid (PubChem CID 175014648) has the molecular formula C17H30F6O8S2 and a molecular weight of 540.54 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-hydroxy-5-(2-hydroxyethyl)-4-propyl-6-(trifluoromethyl)undecane-2,6-disulfonic acid.

Molecular Properties

Compound Name1,1,1-trifluoro-5-hydroxy-5-(2-hydroxyethyl)-4-propyl-6-(trifluoromethyl)undecane-2,6-disulfonic acid
PubChem CID175014648
Molecular FormulaC17H30F6O8S2
Molecular Weight540.54 g/mol
Exact Mass540.13
IUPAC Name1,1,1-trifluoro-5-hydroxy-5-(2-hydroxyethyl)-4-propyl-6-(trifluoromethyl)undecane-2,6-disulfonic acid
SMILESCCCCCC(C(F)(F)F)(C(O)(CCO)C(CCC)CC(C(F)(F)F)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C17H30F6O8S2/c1-3-5-6-8-15(17(21,22)23,33(29,30)31)14(25,9-10-24)12(7-4-2)11-13(16(18,19)20)32(26,27)28/h12-13,24-25H,3-11H2,1-2H3,(H,26,27,28)(H,29,30,31)
InChIKeyDSIQWIIUPDJWIQ-UHFFFAOYSA-N
XLogP3.49
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-6-(trifluoromethyl)tridecane-2,6-disulfonic acid
CID 90922926
1,1,1,6,6,6-hexafluoro-3-hydroxy-3-(2-hydroxyethyl)-2-methylhexane-2,5-disulfonic acid
CID 175014892
azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid
CID 174876443
9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid
CID 173110087
tricosane;trifluoromethanesulfonic acid
CID 161255361
4,6-dipropylnonane-5,5-disulfonic acid
CID 89439471
pentan-1-ol;sulfuric acid
CID 87844098
1-iodopentane;trifluoromethanesulfonic acid
CID 174771311
2-hydroxyundecane-2-sulfonic acid
CID 24797633
5,5-dipropyloctane-4-sulfonic acid
CID 175559020
sulfuric acid;tetradecan-1-ol
CID 87699970
(15-decyl-14-fluorooctacosan-14-yl) hydrogen sulfate
CID 175528705

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-5-hydroxy-5-(2-hydroxyethyl)-4-propyl-6-(trifluoromethyl)undecane-2,6-disulfonic acid?
The IUPAC name of 1,1,1-trifluoro-5-hydroxy-5-(2-hydroxyethyl)-4-propyl-6-(trifluoromethyl)undecane-2,6-disulfonic acid (CID 175014648) is 1,1,1-trifluoro-5-hydroxy-5-(2-hydroxyethyl)-4-propyl-6-(trifluoromethyl)undecane-2,6-disulfonic acid.
What is the SMILES notation for 1,1,1-trifluoro-5-hydroxy-5-(2-hydroxyethyl)-4-propyl-6-(trifluoromethyl)undecane-2,6-disulfonic acid?
The canonical SMILES for 1,1,1-trifluoro-5-hydroxy-5-(2-hydroxyethyl)-4-propyl-6-(trifluoromethyl)undecane-2,6-disulfonic acid is CCCCCC(C(F)(F)F)(C(O)(CCO)C(CCC)CC(C(F)(F)F)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1,1,1-trifluoro-5-hydroxy-5-(2-hydroxyethyl)-4-propyl-6-(trifluoromethyl)undecane-2,6-disulfonic acid?
The InChIKey is DSIQWIIUPDJWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F6O8S2/c1-3-5-6-8-15(17(21,22)23,33(29,30)31)14(25,9-10-24)12(7-4-2)11-13(16(18,19)20)32(26,27)28/h12-13,24-25H,3-11H2,1-2H3,(H,26,27,28)(H,29,30,31).
What are the key properties of 1,1,1-trifluoro-5-hydroxy-5-(2-hydroxyethyl)-4-propyl-6-(trifluoromethyl)undecane-2,6-disulfonic acid?
1,1,1-trifluoro-5-hydroxy-5-(2-hydroxyethyl)-4-propyl-6-(trifluoromethyl)undecane-2,6-disulfonic acid has a molecular weight of 540.54 g/mol, XLogP of 3.49, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-hydroxy-5-(2-hydroxyethyl)-4-propyl-6-(trifluoromethyl)undecane-2,6-disulfonic acid is sourced from PubChem (CID 175014648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).