2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid

C22H30O5S — CID 101295102

IUPAC2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCc1cccc(Oc2ccccc2S(=O)(=O)O)c1O
InChIInChI=1S/C22H30O5S/c1-2-3-4-5-6-7-8-9-13-18-14-12-16-20(22(18)23)27-19-15-10-11-17-21(19)28(24,25)26/h10-12,14-17,23H,2-9,13H2,1H3,(H,24,25,26)
InChIKeyLFKMMNDVRSOEQC-UHFFFAOYSA-N
MW406.54 g/mol
LogP6.11
Rot. Bonds12

About 2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid

2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid (PubChem CID 101295102) has the molecular formula C22H30O5S and a molecular weight of 406.54 g/mol. Its IUPAC name is 2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
PubChem CID101295102
Molecular FormulaC22H30O5S
Molecular Weight406.54 g/mol
Exact Mass406.18
IUPAC Name2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCc1cccc(Oc2ccccc2S(=O)(=O)O)c1O
InChIInChI=1S/C22H30O5S/c1-2-3-4-5-6-7-8-9-13-18-14-12-16-20(22(18)23)27-19-15-10-11-17-21(19)28(24,25)26/h10-12,14-17,23H,2-9,13H2,1H3,(H,24,25,26)
InChIKeyLFKMMNDVRSOEQC-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'}

Analyze 2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid
CID 138397206
2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid
CID 20849309
2-hydroxy-3-octadecylbenzenesulfonic acid
CID 20563300
2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid
CID 101303574
2-(2-dodecylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101296020
5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid
CID 101296486
3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101291492
3-(3-dodecyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101296064
2-(3-hydroxy-4-tetradecylphenoxy)benzenesulfonic acid
CID 101297030
3-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295104
3-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid
CID 101294011
2-docosylbenzenesulfonic acid
CID 14818387

Frequently Asked Questions

What is the IUPAC name of 2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid?
The IUPAC name of 2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid (CID 101295102) is 2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid.
What is the SMILES notation for 2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid?
The canonical SMILES for 2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid is CCCCCCCCCCc1cccc(Oc2ccccc2S(=O)(=O)O)c1O.
What is the InChIKey of 2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid?
The InChIKey is LFKMMNDVRSOEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5S/c1-2-3-4-5-6-7-8-9-13-18-14-12-16-20(22(18)23)27-19-15-10-11-17-21(19)28(24,25)26/h10-12,14-17,23H,2-9,13H2,1H3,(H,24,25,26).
What are the key properties of 2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid?
2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic 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 2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid is sourced from PubChem (CID 101295102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).