2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid

C20H26O5S — CID 101293697

IUPAC2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid
SMILESCCCCCCCCc1c(Oc2ccccc2)ccc(S(=O)(=O)O)c1O
InChIInChI=1S/C20H26O5S/c1-2-3-4-5-6-10-13-17-18(25-16-11-8-7-9-12-16)14-15-19(20(17)21)26(22,23)24/h7-9,11-12,14-15,21H,2-6,10,13H2,1H3,(H,22,23,24)
InChIKeyRYPNPPOTOGWKGV-UHFFFAOYSA-N
MW378.49 g/mol
LogP5.33
Rot. Bonds10

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

2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid (PubChem CID 101293697) has the molecular formula C20H26O5S and a molecular weight of 378.49 g/mol. Its IUPAC name is 2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid
PubChem CID101293697
Molecular FormulaC20H26O5S
Molecular Weight378.49 g/mol
Exact Mass378.15
IUPAC Name2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid
SMILESCCCCCCCCc1c(Oc2ccccc2)ccc(S(=O)(=O)O)c1O
InChIInChI=1S/C20H26O5S/c1-2-3-4-5-6-10-13-17-18(25-16-11-8-7-9-12-16)14-15-19(20(17)21)26(22,23)24/h7-9,11-12,14-15,21H,2-6,10,13H2,1H3,(H,22,23,24)
InChIKeyRYPNPPOTOGWKGV-UHFFFAOYSA-N
XLogP5.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 55.33
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

3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid
CID 101294970
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
4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101291696
4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101294940
2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid
CID 101296366
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 2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid?
The IUPAC name of 2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid (CID 101293697) is 2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid?
The canonical SMILES for 2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid is CCCCCCCCc1c(Oc2ccccc2)ccc(S(=O)(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid?
The InChIKey is RYPNPPOTOGWKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5S/c1-2-3-4-5-6-10-13-17-18(25-16-11-8-7-9-12-16)14-15-19(20(17)21)26(22,23)24/h7-9,11-12,14-15,21H,2-6,10,13H2,1H3,(H,22,23,24).
What are the key properties of 2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid?
2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid has a molecular weight of 378.49 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid is sourced from PubChem (CID 101293697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).