1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]octane-2-sulfonic acid

C18H21F9O3S — CID 100929519

IUPAC1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]octane-2-sulfonic acid
SMILESCCCCCCC(Cc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)S(=O)(=O)O
InChIInChI=1S/C18H21F9O3S/c1-2-3-4-5-6-14(31(28,29)30)11-12-7-9-13(10-8-12)15(19,20)16(21,22)17(23,24)18(25,26)27/h7-10,14H,2-6,11H2,1H3,(H,28,29,30)
InChIKeyCCVWXJXTJGHSLL-UHFFFAOYSA-N
MW488.41 g/mol
LogP6.38
Rot. Bonds11

About 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]octane-2-sulfonic acid

1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]octane-2-sulfonic acid (PubChem CID 100929519) has the molecular formula C18H21F9O3S and a molecular weight of 488.41 g/mol. Its IUPAC name is 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]octane-2-sulfonic acid.

Molecular Properties

Compound Name1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]octane-2-sulfonic acid
PubChem CID100929519
Molecular FormulaC18H21F9O3S
Molecular Weight488.41 g/mol
Exact Mass488.11
IUPAC Name1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]octane-2-sulfonic acid
SMILESCCCCCCC(Cc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)S(=O)(=O)O
InChIInChI=1S/C18H21F9O3S/c1-2-3-4-5-6-14(31(28,29)30)11-12-7-9-13(10-8-12)15(19,20)16(21,22)17(23,24)18(25,26)27/h7-10,14H,2-6,11H2,1H3,(H,28,29,30)
InChIKeyCCVWXJXTJGHSLL-UHFFFAOYSA-N
XLogP6.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.41
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]hexyl sulfate
CID 101133516
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
dodecane-5-sulfonic acid
CID 87491021
4-(2-methyltridecyl)benzenesulfonic acid
CID 101088277
disodium;1,10-bis[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-1,10-dioxodecane-2,9-disulfonate
CID 102511173
1-[4-(trifluoromethyl)phenyl]decan-2-amine
CID 65426535
sodium 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexyl sulfate
CID 101450839
2-[2-[2-[2-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]hexoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 71412878

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]octane-2-sulfonic acid?
The IUPAC name of 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]octane-2-sulfonic acid (CID 100929519) is 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]octane-2-sulfonic acid.
What is the SMILES notation for 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]octane-2-sulfonic acid?
The canonical SMILES for 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]octane-2-sulfonic acid is CCCCCCC(Cc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)S(=O)(=O)O.
What is the InChIKey of 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]octane-2-sulfonic acid?
The InChIKey is CCVWXJXTJGHSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F9O3S/c1-2-3-4-5-6-14(31(28,29)30)11-12-7-9-13(10-8-12)15(19,20)16(21,22)17(23,24)18(25,26)27/h7-10,14H,2-6,11H2,1H3,(H,28,29,30).
What are the key properties of 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]octane-2-sulfonic acid?
1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]octane-2-sulfonic acid has a molecular weight of 488.41 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]octane-2-sulfonic acid is sourced from PubChem (CID 100929519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).