3,5-dichloro-4-dodecylbenzenesulfonic acid

C18H28Cl2O3S — CID 87360168

IUPAC3,5-dichloro-4-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1c(Cl)cc(S(=O)(=O)O)cc1Cl
InChIInChI=1S/C18H28Cl2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(19)13-15(14-18(16)20)24(21,22)23/h13-14H,2-12H2,1H3,(H,21,22,23)
InChIKeyBYCJPZMRSLUUDN-UHFFFAOYSA-N
MW395.39 g/mol
LogP6.70
Rot. Bonds12

About 3,5-dichloro-4-dodecylbenzenesulfonic acid

3,5-dichloro-4-dodecylbenzenesulfonic acid (PubChem CID 87360168) has the molecular formula C18H28Cl2O3S and a molecular weight of 395.39 g/mol. Its IUPAC name is 3,5-dichloro-4-dodecylbenzenesulfonic acid.

Molecular Properties

Compound Name3,5-dichloro-4-dodecylbenzenesulfonic acid
PubChem CID87360168
Molecular FormulaC18H28Cl2O3S
Molecular Weight395.39 g/mol
Exact Mass394.11
IUPAC Name3,5-dichloro-4-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1c(Cl)cc(S(=O)(=O)O)cc1Cl
InChIInChI=1S/C18H28Cl2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(19)13-15(14-18(16)20)24(21,22)23/h13-14H,2-12H2,1H3,(H,21,22,23)
InChIKeyBYCJPZMRSLUUDN-UHFFFAOYSA-N
XLogP6.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.39
LogP ≤ 56.70
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-octylbenzenesulfonic acid
CID 87360895
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-nonacosylbenzenesulfonic acid
CID 101306363
4-heptoxy-3,5-dimethylbenzenesulfonic acid
CID 87685895
4-heptadecoxy-3,5-dimethylbenzenesulfonic acid
CID 87685149

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-dodecylbenzenesulfonic acid?
The IUPAC name of 3,5-dichloro-4-dodecylbenzenesulfonic acid (CID 87360168) is 3,5-dichloro-4-dodecylbenzenesulfonic acid.
What is the SMILES notation for 3,5-dichloro-4-dodecylbenzenesulfonic acid?
The canonical SMILES for 3,5-dichloro-4-dodecylbenzenesulfonic acid is CCCCCCCCCCCCc1c(Cl)cc(S(=O)(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-dodecylbenzenesulfonic acid?
The InChIKey is BYCJPZMRSLUUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Cl2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(19)13-15(14-18(16)20)24(21,22)23/h13-14H,2-12H2,1H3,(H,21,22,23).
What are the key properties of 3,5-dichloro-4-dodecylbenzenesulfonic acid?
3,5-dichloro-4-dodecylbenzenesulfonic acid has a molecular weight of 395.39 g/mol, XLogP of 6.70, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-dodecylbenzenesulfonic acid is sourced from PubChem (CID 87360168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).