4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid

C24H34O7S2 — CID 101303508

IUPAC4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid
SMILESCCCCCCCCCCCCc1cc(Oc2ccccc2)c(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C24H34O7S2/c1-2-3-4-5-6-7-8-9-10-12-15-20-18-22(31-21-16-13-11-14-17-21)24(33(28,29)30)19-23(20)32(25,26)27/h11,13-14,16-19H,2-10,12,15H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKeyYVPVURXKWKOWNJ-UHFFFAOYSA-N
MW498.66 g/mol
LogP6.44
Rot. Bonds15

About 4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid

4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid (PubChem CID 101303508) has the molecular formula C24H34O7S2 and a molecular weight of 498.66 g/mol. Its IUPAC name is 4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid
PubChem CID101303508
Molecular FormulaC24H34O7S2
Molecular Weight498.66 g/mol
Exact Mass498.17
IUPAC Name4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid
SMILESCCCCCCCCCCCCc1cc(Oc2ccccc2)c(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C24H34O7S2/c1-2-3-4-5-6-7-8-9-10-12-15-20-18-22(31-21-16-13-11-14-17-21)24(33(28,29)30)19-23(20)32(25,26)27/h11,13-14,16-19H,2-10,12,15H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKeyYVPVURXKWKOWNJ-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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Related Compounds

2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid
CID 101291180
5-hydroxy-4-phenoxy-2-undecylbenzenesulfonic acid
CID 101295460
5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid
CID 101296418
potassium 4-nonyl-2-phenoxy-5-sulfophenolate
CID 101294397
4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid
CID 101294163
potassium 5-heptyl-2-phenoxy-4-sulfophenolate
CID 101291934
4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid
CID 101295926
2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid
CID 101295440
3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid
CID 101294970
2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid
CID 101293697
4-hydroxy-3-phenoxy-5-tridecylbenzenesulfonic acid
CID 101296400
3-heptyl-4-hydroxy-5-phenoxybenzenesulfonic acid
CID 101291720

Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid?
The IUPAC name of 4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid (CID 101303508) is 4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid.
What is the SMILES notation for 4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid?
The canonical SMILES for 4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid is CCCCCCCCCCCCc1cc(Oc2ccccc2)c(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid?
The InChIKey is YVPVURXKWKOWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O7S2/c1-2-3-4-5-6-7-8-9-10-12-15-20-18-22(31-21-16-13-11-14-17-21)24(33(28,29)30)19-23(20)32(25,26)27/h11,13-14,16-19H,2-10,12,15H2,1H3,(H,25,26,27)(H,28,29,30).
What are the key properties of 4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid?
4-dodecyl-6-phenoxybenzene-1,3-disulfonic 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 4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid is sourced from PubChem (CID 101303508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).