3-fluoro-4-octylbenzenesulfonic acid

C14H21FO3S — CID 87359696

IUPAC3-fluoro-4-octylbenzenesulfonic acid
SMILESCCCCCCCCc1ccc(S(=O)(=O)O)cc1F
InChIInChI=1S/C14H21FO3S/c1-2-3-4-5-6-7-8-12-9-10-13(11-14(12)15)19(16,17)18/h9-11H,2-8H2,1H3,(H,16,17,18)
InChIKeyWNIYJFCAAAERNP-UHFFFAOYSA-N
MW288.38 g/mol
LogP3.98
Rot. Bonds8

About 3-fluoro-4-octylbenzenesulfonic acid

3-fluoro-4-octylbenzenesulfonic acid (PubChem CID 87359696) has the molecular formula C14H21FO3S and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-fluoro-4-octylbenzenesulfonic acid.

Molecular Properties

Compound Name3-fluoro-4-octylbenzenesulfonic acid
PubChem CID87359696
Molecular FormulaC14H21FO3S
Molecular Weight288.38 g/mol
Exact Mass288.12
IUPAC Name3-fluoro-4-octylbenzenesulfonic acid
SMILESCCCCCCCCc1ccc(S(=O)(=O)O)cc1F
InChIInChI=1S/C14H21FO3S/c1-2-3-4-5-6-7-8-12-9-10-13(11-14(12)15)19(16,17)18/h9-11H,2-8H2,1H3,(H,16,17,18)
InChIKeyWNIYJFCAAAERNP-UHFFFAOYSA-N
XLogP3.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

sodium 5-sulfo-2-tridecylphenolate
CID 101301489
6,7-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319669
7,8-diheptylnaphthalene-2-sulfonic acid
CID 101319465
4-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid
CID 101291892
lithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid
CID 173455208
4-tert-butyl-3-dodecylbenzenesulfonic acid
CID 168865049
8-decylnaphthalene-2-sulfonic acid
CID 101315066
4-butyl-3-methylbenzenesulfonic acid
CID 21407834
5,6-di(undecyl)naphthalene-2-sulfonic acid
CID 101319581
5,6-di(pentadecyl)naphthalene-2-sulfonic acid
CID 101319747
5,6-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319831
3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid
CID 178075808

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-octylbenzenesulfonic acid?
The IUPAC name of 3-fluoro-4-octylbenzenesulfonic acid (CID 87359696) is 3-fluoro-4-octylbenzenesulfonic acid.
What is the SMILES notation for 3-fluoro-4-octylbenzenesulfonic acid?
The canonical SMILES for 3-fluoro-4-octylbenzenesulfonic acid is CCCCCCCCc1ccc(S(=O)(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-octylbenzenesulfonic acid?
The InChIKey is WNIYJFCAAAERNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO3S/c1-2-3-4-5-6-7-8-12-9-10-13(11-14(12)15)19(16,17)18/h9-11H,2-8H2,1H3,(H,16,17,18).
What are the key properties of 3-fluoro-4-octylbenzenesulfonic acid?
3-fluoro-4-octylbenzenesulfonic acid has a molecular weight of 288.38 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-octylbenzenesulfonic acid is sourced from PubChem (CID 87359696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).