3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid

C22H30O5S — CID 101294970

IUPAC3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid
SMILESCCCCCCCCCCc1c(Oc2ccccc2)ccc(S(=O)(=O)O)c1O
InChIInChI=1S/C22H30O5S/c1-2-3-4-5-6-7-8-12-15-19-20(27-18-13-10-9-11-14-18)16-17-21(22(19)23)28(24,25)26/h9-11,13-14,16-17,23H,2-8,12,15H2,1H3,(H,24,25,26)
InChIKeyPXSKBYJCSVPHTP-UHFFFAOYSA-N
MW406.54 g/mol
LogP6.11
Rot. Bonds12

About 3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid

3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid (PubChem CID 101294970) has the molecular formula C22H30O5S and a molecular weight of 406.54 g/mol. Its IUPAC name is 3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid.

Molecular Properties

Compound Name3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid
PubChem CID101294970
Molecular FormulaC22H30O5S
Molecular Weight406.54 g/mol
Exact Mass406.18
IUPAC Name3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid
SMILESCCCCCCCCCCc1c(Oc2ccccc2)ccc(S(=O)(=O)O)c1O
InChIInChI=1S/C22H30O5S/c1-2-3-4-5-6-7-8-12-15-19-20(27-18-13-10-9-11-14-18)16-17-21(22(19)23)28(24,25)26/h9-11,13-14,16-17,23H,2-8,12,15H2,1H3,(H,24,25,26)
InChIKeyPXSKBYJCSVPHTP-UHFFFAOYSA-N
XLogP6.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.54
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid
CID 101293697
calcium;3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid;3-decyl-2-oxido-4-phenoxybenzenesulfonate
CID 101295305
potassium 2-hexyl-6-phenoxy-3-sulfophenolate
CID 101291177
2-hydroxy-6-phenoxy-3-tetradecylbenzenesulfonic acid
CID 101296846
2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid
CID 101296366
4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101291696
4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101294940
4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid
CID 101303508
4-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid
CID 101294163
4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid
CID 101295926
2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid
CID 101291180
5-hydroxy-4-phenoxy-2-undecylbenzenesulfonic acid
CID 101295460

Frequently Asked Questions

What is the IUPAC name of 3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid?
The IUPAC name of 3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid (CID 101294970) is 3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid.
What is the SMILES notation for 3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid?
The canonical SMILES for 3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid is CCCCCCCCCCc1c(Oc2ccccc2)ccc(S(=O)(=O)O)c1O.
What is the InChIKey of 3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid?
The InChIKey is PXSKBYJCSVPHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5S/c1-2-3-4-5-6-7-8-12-15-19-20(27-18-13-10-9-11-14-18)16-17-21(22(19)23)28(24,25)26/h9-11,13-14,16-17,23H,2-8,12,15H2,1H3,(H,24,25,26).
What are the key properties of 3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid?
3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid has a molecular weight of 406.54 g/mol, XLogP of 6.11, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid is sourced from PubChem (CID 101294970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).