5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid

C19H24O5S — CID 101291746

IUPAC5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCCc1ccc(Oc2ccccc2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C19H24O5S/c1-2-3-4-5-6-9-15-12-13-18(19(14-15)25(21,22)23)24-17-11-8-7-10-16(17)20/h7-8,10-14,20H,2-6,9H2,1H3,(H,21,22,23)
InChIKeyMCHKFGNGBGTJKQ-UHFFFAOYSA-N
MW364.46 g/mol
LogP4.94
Rot. Bonds9

About 5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid

5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid (PubChem CID 101291746) has the molecular formula C19H24O5S and a molecular weight of 364.46 g/mol. Its IUPAC name is 5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid
PubChem CID101291746
Molecular FormulaC19H24O5S
Molecular Weight364.46 g/mol
Exact Mass364.13
IUPAC Name5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCCc1ccc(Oc2ccccc2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C19H24O5S/c1-2-3-4-5-6-9-15-12-13-18(19(14-15)25(21,22)23)24-17-11-8-7-10-16(17)20/h7-8,10-14,20H,2-6,9H2,1H3,(H,21,22,23)
InChIKeyMCHKFGNGBGTJKQ-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

2-(4-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295108
calcium;5-decyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-decyl-2-(2-oxidophenoxy)benzenesulfonate
CID 101295314
calcium;5-hexyl-2-(2-hydroxyphenoxy)benzenesulfonic acid;5-hexyl-2-(2-oxidophenoxy)benzenesulfonate
CID 101291342
sodium 2-(4-octyl-2-sulfophenoxy)phenolate
CID 101293774
5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101294992
sodium 5-hexyl-2-(2-sulfophenoxy)phenolate
CID 101291495
sodium 5-dodecyl-2-(2-sulfophenoxy)phenolate
CID 101296067
5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401
5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid
CID 101296486
sodium 4-(2-sulfo-4-undecylphenoxy)phenolate
CID 101295471
potassium 2-(5-heptyl-2-sulfophenoxy)phenolate
CID 101291953
sodium 3-(4-octyl-2-sulfophenoxy)phenolate
CID 101293776

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid?
The IUPAC name of 5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid (CID 101291746) is 5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid.
What is the SMILES notation for 5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid?
The canonical SMILES for 5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid is CCCCCCCc1ccc(Oc2ccccc2O)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid?
The InChIKey is MCHKFGNGBGTJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5S/c1-2-3-4-5-6-9-15-12-13-18(19(14-15)25(21,22)23)24-17-11-8-7-10-16(17)20/h7-8,10-14,20H,2-6,9H2,1H3,(H,21,22,23).
What are the key properties of 5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid?
5-heptyl-2-(2-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 5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid is sourced from PubChem (CID 101291746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).