3-hydroxy-2-(3-octylphenoxy)benzenesulfonic acid

C20H26O5S — CID 101293849

IUPAC3-hydroxy-2-(3-octylphenoxy)benzenesulfonic acid
SMILESCCCCCCCCc1cccc(Oc2c(O)cccc2S(=O)(=O)O)c1
InChIInChI=1S/C20H26O5S/c1-2-3-4-5-6-7-10-16-11-8-12-17(15-16)25-20-18(21)13-9-14-19(20)26(22,23)24/h8-9,11-15,21H,2-7,10H2,1H3,(H,22,23,24)
InChIKeyNQTPZXQYCQPVKC-UHFFFAOYSA-N
MW378.49 g/mol
LogP5.33
Rot. Bonds10

About 3-hydroxy-2-(3-octylphenoxy)benzenesulfonic acid

3-hydroxy-2-(3-octylphenoxy)benzenesulfonic acid (PubChem CID 101293849) has the molecular formula C20H26O5S and a molecular weight of 378.49 g/mol. Its IUPAC name is 3-hydroxy-2-(3-octylphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name3-hydroxy-2-(3-octylphenoxy)benzenesulfonic acid
PubChem CID101293849
Molecular FormulaC20H26O5S
Molecular Weight378.49 g/mol
Exact Mass378.15
IUPAC Name3-hydroxy-2-(3-octylphenoxy)benzenesulfonic acid
SMILESCCCCCCCCc1cccc(Oc2c(O)cccc2S(=O)(=O)O)c1
InChIInChI=1S/C20H26O5S/c1-2-3-4-5-6-7-10-16-11-8-12-17(15-16)25-20-18(21)13-9-14-19(20)26(22,23)24/h8-9,11-15,21H,2-7,10H2,1H3,(H,22,23,24)
InChIKeyNQTPZXQYCQPVKC-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-hydroxy-2-phenoxy-5-tridecylbenzenesulfonic acid
CID 101296370
sodium 2-(3-heptylphenoxy)-6-sulfophenolate
CID 101291825
sodium 4-(3-octylphenoxy)-2-sulfophenolate
CID 101293860
3-hydroxy-4-(3-undecylphenoxy)benzenesulfonic acid
CID 101295572
4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291420
sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate
CID 101296511
sodium 2-sulfo-5-(3-undecylphenoxy)phenolate
CID 101295577
sodium 4-sulfo-3-(3-undecylphenoxy)phenolate
CID 101295535
potassium 3-(3-hexylphenoxy)-4-sulfophenolate
CID 101291436
sodium 3-(3-octylphenoxy)-4-sulfophenolate
CID 101293842
2-(2-dodecylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101296020
potassium 3-(2-hexyl-6-sulfophenoxy)phenolate
CID 101291269

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-octylphenoxy)benzenesulfonic acid?
The IUPAC name of 3-hydroxy-2-(3-octylphenoxy)benzenesulfonic acid (CID 101293849) is 3-hydroxy-2-(3-octylphenoxy)benzenesulfonic acid.
What is the SMILES notation for 3-hydroxy-2-(3-octylphenoxy)benzenesulfonic acid?
The canonical SMILES for 3-hydroxy-2-(3-octylphenoxy)benzenesulfonic acid is CCCCCCCCc1cccc(Oc2c(O)cccc2S(=O)(=O)O)c1.
What is the InChIKey of 3-hydroxy-2-(3-octylphenoxy)benzenesulfonic acid?
The InChIKey is NQTPZXQYCQPVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5S/c1-2-3-4-5-6-7-10-16-11-8-12-17(15-16)25-20-18(21)13-9-14-19(20)26(22,23)24/h8-9,11-15,21H,2-7,10H2,1H3,(H,22,23,24).
What are the key properties of 3-hydroxy-2-(3-octylphenoxy)benzenesulfonic acid?
3-hydroxy-2-(3-octylphenoxy)benzenesulfonic 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 3-hydroxy-2-(3-octylphenoxy)benzenesulfonic acid is sourced from PubChem (CID 101293849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).