5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid

C19H24O5S — CID 101291834

IUPAC5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid
SMILESCCCCCCCc1ccc(Oc2ccc(O)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C19H24O5S/c1-2-3-4-5-6-7-15-8-10-16(11-9-15)24-17-12-13-18(20)19(14-17)25(21,22)23/h8-14,20H,2-7H2,1H3,(H,21,22,23)
InChIKeyWOENSRAIYTVNSG-UHFFFAOYSA-N
MW364.46 g/mol
LogP4.94
Rot. Bonds9

About 5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid

5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid (PubChem CID 101291834) has the molecular formula C19H24O5S and a molecular weight of 364.46 g/mol. Its IUPAC name is 5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid
PubChem CID101291834
Molecular FormulaC19H24O5S
Molecular Weight364.46 g/mol
Exact Mass364.13
IUPAC Name5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid
SMILESCCCCCCCc1ccc(Oc2ccc(O)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C19H24O5S/c1-2-3-4-5-6-7-15-8-10-16(11-9-15)24-17-12-13-18(20)19(14-17)25(21,22)23/h8-14,20H,2-7H2,1H3,(H,21,22,23)
InChIKeyWOENSRAIYTVNSG-UHFFFAOYSA-N
XLogP4.94
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 54.94
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

sodium 5-(4-hexylphenoxy)-2-sulfophenolate
CID 101291427
3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101295082
2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid
CID 101291386
2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101296012
2-(4-hydroxyphenoxy)-4-nonylbenzenesulfonic acid
CID 101294205
4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291422
5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101294992
2-hydroxy-3-(4-tetradecylphenoxy)benzenesulfonic acid
CID 101296988
4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid
CID 101291916
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
sodium 3-(4-octylphenoxy)-5-sulfophenolate
CID 101293868
4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid
CID 101296102

Frequently Asked Questions

What is the IUPAC name of 5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid?
The IUPAC name of 5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid (CID 101291834) is 5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid is CCCCCCCc1ccc(Oc2ccc(O)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid?
The InChIKey is WOENSRAIYTVNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5S/c1-2-3-4-5-6-7-15-8-10-16(11-9-15)24-17-12-13-18(20)19(14-17)25(21,22)23/h8-14,20H,2-7H2,1H3,(H,21,22,23).
What are the key properties of 5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid?
5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid has a molecular weight of 364.46 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 101291834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).