4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid

C18H22O5S — CID 101291420

IUPAC4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid
SMILESCCCCCCc1cccc(Oc2ccc(S(=O)(=O)O)cc2O)c1
InChIInChI=1S/C18H22O5S/c1-2-3-4-5-7-14-8-6-9-15(12-14)23-18-11-10-16(13-17(18)19)24(20,21)22/h6,8-13,19H,2-5,7H2,1H3,(H,20,21,22)
InChIKeyCJAPJOOLDNLDKV-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.55
Rot. Bonds8

About 4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid

4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid (PubChem CID 101291420) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid
PubChem CID101291420
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid
SMILESCCCCCCc1cccc(Oc2ccc(S(=O)(=O)O)cc2O)c1
InChIInChI=1S/C18H22O5S/c1-2-3-4-5-7-14-8-6-9-15(12-14)23-18-11-10-16(13-17(18)19)24(20,21)22/h6,8-13,19H,2-5,7H2,1H3,(H,20,21,22)
InChIKeyCJAPJOOLDNLDKV-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-hydroxy-4-(3-undecylphenoxy)benzenesulfonic acid
CID 101295572
3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid
CID 101295590
sodium 2-(3-nonylphenoxy)-5-sulfophenolate
CID 101294298
sodium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296529
potassium 2-(3-dodecylphenoxy)-5-sulfophenolate
CID 101296206
potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296684
4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291422
sodium 4-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296523
calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate
CID 101295855
potassium 2-(3-sulfophenoxy)-4-tetradecylphenolate
CID 101297181
sodium 4-decyl-2-(3-sulfophenoxy)phenolate
CID 101295115
sodium 2-(3-heptylphenoxy)-6-sulfophenolate
CID 101291825

Frequently Asked Questions

What is the IUPAC name of 4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid?
The IUPAC name of 4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid (CID 101291420) is 4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid.
What is the SMILES notation for 4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid?
The canonical SMILES for 4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid is CCCCCCc1cccc(Oc2ccc(S(=O)(=O)O)cc2O)c1.
What is the InChIKey of 4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid?
The InChIKey is CJAPJOOLDNLDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-2-3-4-5-7-14-8-6-9-15(12-14)23-18-11-10-16(13-17(18)19)24(20,21)22/h6,8-13,19H,2-5,7H2,1H3,(H,20,21,22).
What are the key properties of 4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid?
4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic 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 4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid is sourced from PubChem (CID 101291420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).