2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid

C23H32O5S — CID 101295440

IUPAC2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid
SMILESCCCCCCCCCCCc1cc(Oc2ccccc2)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C23H32O5S/c1-2-3-4-5-6-7-8-9-11-14-19-17-21(28-20-15-12-10-13-16-20)18-22(23(19)24)29(25,26)27/h10,12-13,15-18,24H,2-9,11,14H2,1H3,(H,25,26,27)
InChIKeyNABSFTAVKPYZDU-UHFFFAOYSA-N
MW420.57 g/mol
LogP6.50
Rot. Bonds13

About 2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid

2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid (PubChem CID 101295440) has the molecular formula C23H32O5S and a molecular weight of 420.57 g/mol. Its IUPAC name is 2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid
PubChem CID101295440
Molecular FormulaC23H32O5S
Molecular Weight420.57 g/mol
Exact Mass420.20
IUPAC Name2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid
SMILESCCCCCCCCCCCc1cc(Oc2ccccc2)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C23H32O5S/c1-2-3-4-5-6-7-8-9-11-14-19-17-21(28-20-15-12-10-13-16-20)18-22(23(19)24)29(25,26)27/h10,12-13,15-18,24H,2-9,11,14H2,1H3,(H,25,26,27)
InChIKeyNABSFTAVKPYZDU-UHFFFAOYSA-N
XLogP6.50
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 56.50
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

potassium 2-dodecyl-4-phenoxy-6-sulfophenolate
CID 101296140
potassium 2-nonyl-4-phenoxy-6-sulfophenolate
CID 101294387
4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid
CID 101295926
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
2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid
CID 101291180
5-hydroxy-4-phenoxy-2-undecylbenzenesulfonic acid
CID 101295460
3-heptyl-4-hydroxy-5-phenoxybenzenesulfonic acid
CID 101291720
5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid
CID 101296418
4-hydroxy-3-phenoxy-5-tridecylbenzenesulfonic acid
CID 101296400

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid?
The IUPAC name of 2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid (CID 101295440) is 2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid?
The canonical SMILES for 2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid is CCCCCCCCCCCc1cc(Oc2ccccc2)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid?
The InChIKey is NABSFTAVKPYZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5S/c1-2-3-4-5-6-7-8-9-11-14-19-17-21(28-20-15-12-10-13-16-20)18-22(23(19)24)29(25,26)27/h10,12-13,15-18,24H,2-9,11,14H2,1H3,(H,25,26,27).
What are the key properties of 2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid?
2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid has a molecular weight of 420.57 g/mol, XLogP of 6.50, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid is sourced from PubChem (CID 101295440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).