4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid

C19H24O5S — CID 101291916

IUPAC4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCCc1cc(Oc2ccc(S(=O)(=O)O)cc2)ccc1O
InChIInChI=1S/C19H24O5S/c1-2-3-4-5-6-7-15-14-17(10-13-19(15)20)24-16-8-11-18(12-9-16)25(21,22)23/h8-14,20H,2-7H2,1H3,(H,21,22,23)
InChIKeyYSDKHWJTDSVMAG-UHFFFAOYSA-N
MW364.46 g/mol
LogP4.94
Rot. Bonds9

About 4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid

4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid (PubChem CID 101291916) has the molecular formula C19H24O5S and a molecular weight of 364.46 g/mol. Its IUPAC name is 4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid
PubChem CID101291916
Molecular FormulaC19H24O5S
Molecular Weight364.46 g/mol
Exact Mass364.13
IUPAC Name4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCCc1cc(Oc2ccc(S(=O)(=O)O)cc2)ccc1O
InChIInChI=1S/C19H24O5S/c1-2-3-4-5-6-7-15-14-17(10-13-19(15)20)24-16-8-11-18(12-9-16)25(21,22)23/h8-14,20H,2-7H2,1H3,(H,21,22,23)
InChIKeyYSDKHWJTDSVMAG-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

4-(4-heptyl-3-hydroxyphenoxy)benzenesulfonic acid
CID 101291892
potassium 2-dodecyl-4-(4-sulfophenoxy)phenolate
CID 101296238
potassium 2-decyl-4-(4-sulfophenoxy)phenolate
CID 101295280
azane;2-dodecyl-4-(4-sulfophenoxy)benzenesulfonic acid
CID 170845308
sodium 2-nonyl-5-(4-sulfophenoxy)phenolate
CID 101294342
sodium 5-(4-sulfophenoxy)-2-undecylphenolate
CID 101295615
sodium 5-(4-sulfophenoxy)-2-tridecylphenolate
CID 101296573
potassium 2-decyl-5-(4-sulfophenoxy)phenolate
CID 101295268
calcium;3-(4-hydroxy-3-nonylphenoxy)benzenesulfonic acid;3-(3-nonyl-4-oxidophenoxy)benzenesulfonate
CID 101294606
4-(2-hydroxy-6-octylphenoxy)benzenesulfonic acid
CID 101294031
calcium;4-(3-hydroxy-4-octylphenoxy)benzenesulfonic acid;4-(4-octyl-3-oxidophenoxy)benzenesulfonate
CID 101294115
ethane-1,2-diol;ethene;4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenol
CID 70254989

Frequently Asked Questions

What is the IUPAC name of 4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid?
The IUPAC name of 4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid (CID 101291916) is 4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid.
What is the SMILES notation for 4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid?
The canonical SMILES for 4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid is CCCCCCCc1cc(Oc2ccc(S(=O)(=O)O)cc2)ccc1O.
What is the InChIKey of 4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid?
The InChIKey is YSDKHWJTDSVMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5S/c1-2-3-4-5-6-7-15-14-17(10-13-19(15)20)24-16-8-11-18(12-9-16)25(21,22)23/h8-14,20H,2-7H2,1H3,(H,21,22,23).
What are the key properties of 4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid?
4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic 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 4-(3-heptyl-4-hydroxyphenoxy)benzenesulfonic acid is sourced from PubChem (CID 101291916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).