2-dodecyl-3-(2-sulfophenoxy)benzenesulfonic acid

C24H34O7S2 — CID 21125034

IUPAC2-dodecyl-3-(2-sulfophenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCc1c(Oc2ccccc2S(=O)(=O)O)cccc1S(=O)(=O)O
InChIInChI=1S/C24H34O7S2/c1-2-3-4-5-6-7-8-9-10-11-15-20-21(17-14-19-23(20)32(25,26)27)31-22-16-12-13-18-24(22)33(28,29)30/h12-14,16-19H,2-11,15H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKeyLYLUJWGZVASHOS-UHFFFAOYSA-N
MW498.66 g/mol
LogP6.44
Rot. Bonds15

About 2-dodecyl-3-(2-sulfophenoxy)benzenesulfonic acid

2-dodecyl-3-(2-sulfophenoxy)benzenesulfonic acid (PubChem CID 21125034) has the molecular formula C24H34O7S2 and a molecular weight of 498.66 g/mol. Its IUPAC name is 2-dodecyl-3-(2-sulfophenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name2-dodecyl-3-(2-sulfophenoxy)benzenesulfonic acid
PubChem CID21125034
Molecular FormulaC24H34O7S2
Molecular Weight498.66 g/mol
Exact Mass498.17
IUPAC Name2-dodecyl-3-(2-sulfophenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCc1c(Oc2ccccc2S(=O)(=O)O)cccc1S(=O)(=O)O
InChIInChI=1S/C24H34O7S2/c1-2-3-4-5-6-7-8-9-10-11-15-20-21(17-14-19-23(20)32(25,26)27)31-22-16-12-13-18-24(22)33(28,29)30/h12-14,16-19H,2-11,15H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKeyLYLUJWGZVASHOS-UHFFFAOYSA-N
XLogP6.44
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-dodecyl-3-(2-sulfophenoxy)benzenesulfonic acid?
The IUPAC name of 2-dodecyl-3-(2-sulfophenoxy)benzenesulfonic acid (CID 21125034) is 2-dodecyl-3-(2-sulfophenoxy)benzenesulfonic acid.
What is the SMILES notation for 2-dodecyl-3-(2-sulfophenoxy)benzenesulfonic acid?
The canonical SMILES for 2-dodecyl-3-(2-sulfophenoxy)benzenesulfonic acid is CCCCCCCCCCCCc1c(Oc2ccccc2S(=O)(=O)O)cccc1S(=O)(=O)O.
What is the InChIKey of 2-dodecyl-3-(2-sulfophenoxy)benzenesulfonic acid?
The InChIKey is LYLUJWGZVASHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O7S2/c1-2-3-4-5-6-7-8-9-10-11-15-20-21(17-14-19-23(20)32(25,26)27)31-22-16-12-13-18-24(22)33(28,29)30/h12-14,16-19H,2-11,15H2,1H3,(H,25,26,27)(H,28,29,30).
What are the key properties of 2-dodecyl-3-(2-sulfophenoxy)benzenesulfonic acid?
2-dodecyl-3-(2-sulfophenoxy)benzenesulfonic acid has a molecular weight of 498.66 g/mol, XLogP of 6.44, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-3-(2-sulfophenoxy)benzenesulfonic acid is sourced from PubChem (CID 21125034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).