4-chloro-2-dodecylbenzenesulfonic acid

C18H29ClO3S — CID 171365825

IUPAC4-chloro-2-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1cc(Cl)ccc1S(=O)(=O)O
InChIInChI=1S/C18H29ClO3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-15-17(19)13-14-18(16)23(20,21)22/h13-15H,2-12H2,1H3,(H,20,21,22)
InChIKeyOPZSGAYJDXLAOR-UHFFFAOYSA-N
MW360.95 g/mol
LogP6.05
Rot. Bonds12

About 4-chloro-2-dodecylbenzenesulfonic acid

4-chloro-2-dodecylbenzenesulfonic acid (PubChem CID 171365825) has the molecular formula C18H29ClO3S and a molecular weight of 360.95 g/mol. Its IUPAC name is 4-chloro-2-dodecylbenzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-2-dodecylbenzenesulfonic acid
PubChem CID171365825
Molecular FormulaC18H29ClO3S
Molecular Weight360.95 g/mol
Exact Mass360.15
IUPAC Name4-chloro-2-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1cc(Cl)ccc1S(=O)(=O)O
InChIInChI=1S/C18H29ClO3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-15-17(19)13-14-18(16)23(20,21)22/h13-15H,2-12H2,1H3,(H,20,21,22)
InChIKeyOPZSGAYJDXLAOR-UHFFFAOYSA-N
XLogP6.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.95
LogP ≤ 56.05
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-dodecylbenzenesulfonic acid?
The IUPAC name of 4-chloro-2-dodecylbenzenesulfonic acid (CID 171365825) is 4-chloro-2-dodecylbenzenesulfonic acid.
What is the SMILES notation for 4-chloro-2-dodecylbenzenesulfonic acid?
The canonical SMILES for 4-chloro-2-dodecylbenzenesulfonic acid is CCCCCCCCCCCCc1cc(Cl)ccc1S(=O)(=O)O.
What is the InChIKey of 4-chloro-2-dodecylbenzenesulfonic acid?
The InChIKey is OPZSGAYJDXLAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClO3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-15-17(19)13-14-18(16)23(20,21)22/h13-15H,2-12H2,1H3,(H,20,21,22).
What are the key properties of 4-chloro-2-dodecylbenzenesulfonic acid?
4-chloro-2-dodecylbenzenesulfonic acid has a molecular weight of 360.95 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-dodecylbenzenesulfonic acid is sourced from PubChem (CID 171365825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).