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

C18H22O5S — CID 101291492

IUPAC3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCc1cccc(Oc2cccc(S(=O)(=O)O)c2)c1O
InChIInChI=1S/C18H22O5S/c1-2-3-4-5-8-14-9-6-12-17(18(14)19)23-15-10-7-11-16(13-15)24(20,21)22/h6-7,9-13,19H,2-5,8H2,1H3,(H,20,21,22)
InChIKeyZGBLNSWURGHHCB-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.55
Rot. Bonds8

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

3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid (PubChem CID 101291492) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid
PubChem CID101291492
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCc1cccc(Oc2cccc(S(=O)(=O)O)c2)c1O
InChIInChI=1S/C18H22O5S/c1-2-3-4-5-8-14-9-6-12-17(18(14)19)23-15-10-7-11-16(13-15)24(20,21)22/h6-7,9-13,19H,2-5,8H2,1H3,(H,20,21,22)
InChIKeyZGBLNSWURGHHCB-UHFFFAOYSA-N
XLogP4.55
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.55
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-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295104
3-(2-hydroxy-3-octylphenoxy)benzenesulfonic acid
CID 101294011
3-(3-dodecyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101296064
sodium 2-dodecyl-6-(3-sulfophenoxy)phenolate
CID 101296063
potassium 3-(3-sulfophenoxy)-4-tetradecylphenolate
CID 101297186
3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid
CID 101295590
potassium 3-(3-sulfophenoxy)-2-tetradecylphenolate
CID 101297183
4-hydroxy-3-phenoxy-5-tridecylbenzenesulfonic acid
CID 101296400
3-heptyl-4-hydroxy-5-phenoxybenzenesulfonic acid
CID 101291720
2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295102
potassium 3-dodecyl-2-(3-sulfophenoxy)phenolate
CID 101296219
3-hydroxy-5-(2-octylphenoxy)benzenesulfonic acid
CID 101293865

Frequently Asked Questions

What is the IUPAC name of 3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid?
The IUPAC name of 3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid (CID 101291492) is 3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid.
What is the SMILES notation for 3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid?
The canonical SMILES for 3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid is CCCCCCc1cccc(Oc2cccc(S(=O)(=O)O)c2)c1O.
What is the InChIKey of 3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid?
The InChIKey is ZGBLNSWURGHHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-2-3-4-5-8-14-9-6-12-17(18(14)19)23-15-10-7-11-16(13-15)24(20,21)22/h6-7,9-13,19H,2-5,8H2,1H3,(H,20,21,22).
What are the key properties of 3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid?
3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid has a molecular weight of 350.44 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hexyl-2-hydroxyphenoxy)benzenesulfonic acid is sourced from PubChem (CID 101291492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).