3,5-dichloro-4-octylbenzenesulfonic acid

C14H20Cl2O3S — CID 87360895

IUPAC3,5-dichloro-4-octylbenzenesulfonic acid
SMILESCCCCCCCCc1c(Cl)cc(S(=O)(=O)O)cc1Cl
InChIInChI=1S/C14H20Cl2O3S/c1-2-3-4-5-6-7-8-12-13(15)9-11(10-14(12)16)20(17,18)19/h9-10H,2-8H2,1H3,(H,17,18,19)
InChIKeyAJKXNQOULGCAPK-UHFFFAOYSA-N
MW339.28 g/mol
LogP5.14
Rot. Bonds8

About 3,5-dichloro-4-octylbenzenesulfonic acid

3,5-dichloro-4-octylbenzenesulfonic acid (PubChem CID 87360895) has the molecular formula C14H20Cl2O3S and a molecular weight of 339.28 g/mol. Its IUPAC name is 3,5-dichloro-4-octylbenzenesulfonic acid.

Molecular Properties

Compound Name3,5-dichloro-4-octylbenzenesulfonic acid
PubChem CID87360895
Molecular FormulaC14H20Cl2O3S
Molecular Weight339.28 g/mol
Exact Mass338.05
IUPAC Name3,5-dichloro-4-octylbenzenesulfonic acid
SMILESCCCCCCCCc1c(Cl)cc(S(=O)(=O)O)cc1Cl
InChIInChI=1S/C14H20Cl2O3S/c1-2-3-4-5-6-7-8-12-13(15)9-11(10-14(12)16)20(17,18)19/h9-10H,2-8H2,1H3,(H,17,18,19)
InChIKeyAJKXNQOULGCAPK-UHFFFAOYSA-N
XLogP5.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.28
LogP ≤ 55.14
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

3,5-dichloro-4-dodecylbenzenesulfonic acid
CID 87360168
4-dodecyl-3,5-dinitrobenzenesulfonic acid
CID 58734835
3-heptadecyl-5-hydroxybenzenesulfonic acid
CID 101301406
2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid
CID 175131285
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
7,8-diheptylnaphthalene-2-sulfonic acid
CID 101319465
3-henicosylbenzenesulfonic acid
CID 101306236
3-nonacosylbenzenesulfonic acid
CID 101306363
4-heptoxy-3,5-dimethylbenzenesulfonic acid
CID 87685895

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-octylbenzenesulfonic acid?
The IUPAC name of 3,5-dichloro-4-octylbenzenesulfonic acid (CID 87360895) is 3,5-dichloro-4-octylbenzenesulfonic acid.
What is the SMILES notation for 3,5-dichloro-4-octylbenzenesulfonic acid?
The canonical SMILES for 3,5-dichloro-4-octylbenzenesulfonic acid is CCCCCCCCc1c(Cl)cc(S(=O)(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-octylbenzenesulfonic acid?
The InChIKey is AJKXNQOULGCAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2O3S/c1-2-3-4-5-6-7-8-12-13(15)9-11(10-14(12)16)20(17,18)19/h9-10H,2-8H2,1H3,(H,17,18,19).
What are the key properties of 3,5-dichloro-4-octylbenzenesulfonic acid?
3,5-dichloro-4-octylbenzenesulfonic acid has a molecular weight of 339.28 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-octylbenzenesulfonic acid is sourced from PubChem (CID 87360895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).