methyl 7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]octane-3-sulfonate

C18H24F6O4S — CID 20743853

IUPACmethyl 7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]octane-3-sulfonate
SMILESCCC(CCCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)OC
InChIInChI=1S/C18H24F6O4S/c1-4-15(29(26,27)28-3)7-5-6-12(2)13-8-10-14(11-9-13)16(25,17(19,20)21)18(22,23)24/h8-12,15,25H,4-7H2,1-3H3
InChIKeyCOWNBPABQSLGBZ-UHFFFAOYSA-N
MW450.44 g/mol
LogP5.03
Rot. Bonds9

About methyl 7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]octane-3-sulfonate

methyl 7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]octane-3-sulfonate (PubChem CID 20743853) has the molecular formula C18H24F6O4S and a molecular weight of 450.44 g/mol. Its IUPAC name is methyl 7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]octane-3-sulfonate.

Molecular Properties

Compound Namemethyl 7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]octane-3-sulfonate
PubChem CID20743853
Molecular FormulaC18H24F6O4S
Molecular Weight450.44 g/mol
Exact Mass450.13
IUPAC Namemethyl 7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]octane-3-sulfonate
SMILESCCC(CCCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)OC
InChIInChI=1S/C18H24F6O4S/c1-4-15(29(26,27)28-3)7-5-6-12(2)13-8-10-14(11-9-13)16(25,17(19,20)21)18(22,23)24/h8-12,15,25H,4-7H2,1-3H3
InChIKeyCOWNBPABQSLGBZ-UHFFFAOYSA-N
XLogP5.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.44
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]octane-3-sulfonate?
The IUPAC name of methyl 7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]octane-3-sulfonate (CID 20743853) is methyl 7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]octane-3-sulfonate.
What is the SMILES notation for methyl 7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]octane-3-sulfonate?
The canonical SMILES for methyl 7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]octane-3-sulfonate is CCC(CCCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)OC.
What is the InChIKey of methyl 7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]octane-3-sulfonate?
The InChIKey is COWNBPABQSLGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6O4S/c1-4-15(29(26,27)28-3)7-5-6-12(2)13-8-10-14(11-9-13)16(25,17(19,20)21)18(22,23)24/h8-12,15,25H,4-7H2,1-3H3.
What are the key properties of methyl 7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]octane-3-sulfonate?
methyl 7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]octane-3-sulfonate has a molecular weight of 450.44 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]octane-3-sulfonate is sourced from PubChem (CID 20743853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).