2-[2-(12-chlorododecyl)phenoxy]benzenesulfonic acid

C24H33ClO4S — CID 56843189

IUPAC2-[2-(12-chlorododecyl)phenoxy]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1Oc1ccccc1CCCCCCCCCCCCCl
InChIInChI=1S/C24H33ClO4S/c25-20-14-8-6-4-2-1-3-5-7-9-15-21-16-10-11-17-22(21)29-23-18-12-13-19-24(23)30(26,27)28/h10-13,16-19H,1-9,14-15,20H2,(H,26,27,28)
InChIKeyLGNSFRLCRDOLKX-UHFFFAOYSA-N
MW453.04 g/mol
LogP7.41
Rot. Bonds15

About 2-[2-(12-chlorododecyl)phenoxy]benzenesulfonic acid

2-[2-(12-chlorododecyl)phenoxy]benzenesulfonic acid (PubChem CID 56843189) has the molecular formula C24H33ClO4S and a molecular weight of 453.04 g/mol. Its IUPAC name is 2-[2-(12-chlorododecyl)phenoxy]benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-(12-chlorododecyl)phenoxy]benzenesulfonic acid
PubChem CID56843189
Molecular FormulaC24H33ClO4S
Molecular Weight453.04 g/mol
Exact Mass452.18
IUPAC Name2-[2-(12-chlorododecyl)phenoxy]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1Oc1ccccc1CCCCCCCCCCCCCl
InChIInChI=1S/C24H33ClO4S/c25-20-14-8-6-4-2-1-3-5-7-9-15-21-16-10-11-17-22(21)29-23-18-12-13-19-24(23)30(26,27)28/h10-13,16-19H,1-9,14-15,20H2,(H,26,27,28)
InChIKeyLGNSFRLCRDOLKX-UHFFFAOYSA-N
XLogP7.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.04
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(12-chlorododecyl)phenoxy]benzenesulfonic acid?
The IUPAC name of 2-[2-(12-chlorododecyl)phenoxy]benzenesulfonic acid (CID 56843189) is 2-[2-(12-chlorododecyl)phenoxy]benzenesulfonic acid.
What is the SMILES notation for 2-[2-(12-chlorododecyl)phenoxy]benzenesulfonic acid?
The canonical SMILES for 2-[2-(12-chlorododecyl)phenoxy]benzenesulfonic acid is O=S(=O)(O)c1ccccc1Oc1ccccc1CCCCCCCCCCCCCl.
What is the InChIKey of 2-[2-(12-chlorododecyl)phenoxy]benzenesulfonic acid?
The InChIKey is LGNSFRLCRDOLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClO4S/c25-20-14-8-6-4-2-1-3-5-7-9-15-21-16-10-11-17-22(21)29-23-18-12-13-19-24(23)30(26,27)28/h10-13,16-19H,1-9,14-15,20H2,(H,26,27,28).
What are the key properties of 2-[2-(12-chlorododecyl)phenoxy]benzenesulfonic acid?
2-[2-(12-chlorododecyl)phenoxy]benzenesulfonic acid has a molecular weight of 453.04 g/mol, XLogP of 7.41, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(12-chlorododecyl)phenoxy]benzenesulfonic acid is sourced from PubChem (CID 56843189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).