3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid

C19H24O5S — CID 101291762

IUPAC3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCCc1cccc(S(=O)(=O)O)c1Oc1ccc(O)cc1
InChIInChI=1S/C19H24O5S/c1-2-3-4-5-6-8-15-9-7-10-18(25(21,22)23)19(15)24-17-13-11-16(20)12-14-17/h7,9-14,20H,2-6,8H2,1H3,(H,21,22,23)
InChIKeyIXSOMNLZJRBRQU-UHFFFAOYSA-N
MW364.46 g/mol
LogP4.94
Rot. Bonds9

About 3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid

3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid (PubChem CID 101291762) has the molecular formula C19H24O5S and a molecular weight of 364.46 g/mol. Its IUPAC name is 3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
PubChem CID101291762
Molecular FormulaC19H24O5S
Molecular Weight364.46 g/mol
Exact Mass364.13
IUPAC Name3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCCc1cccc(S(=O)(=O)O)c1Oc1ccc(O)cc1
InChIInChI=1S/C19H24O5S/c1-2-3-4-5-6-8-15-9-7-10-18(25(21,22)23)19(15)24-17-13-11-16(20)12-14-17/h7,9-14,20H,2-6,8H2,1H3,(H,21,22,23)
InChIKeyIXSOMNLZJRBRQU-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

3-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101295004
4-(2-hydroxy-6-octylphenoxy)benzenesulfonic acid
CID 101294031
3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid
CID 101293797
azane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid
CID 138397206
potassium 3-(2-hexyl-6-sulfophenoxy)phenolate
CID 101291269
calcium;2-(3-hydroxyphenoxy)-3-undecylbenzenesulfonic acid;2-(3-oxidophenoxy)-3-undecylbenzenesulfonate
CID 101295801
2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid
CID 101303574
4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid
CID 101295518
2-(2-dodecylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101296020
4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101291696
4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101294940
potassium 2-(2-octyl-6-sulfophenoxy)phenolate
CID 101293897

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid?
The IUPAC name of 3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid (CID 101291762) is 3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid.
What is the SMILES notation for 3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid?
The canonical SMILES for 3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid is CCCCCCCc1cccc(S(=O)(=O)O)c1Oc1ccc(O)cc1.
What is the InChIKey of 3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid?
The InChIKey is IXSOMNLZJRBRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5S/c1-2-3-4-5-6-8-15-9-7-10-18(25(21,22)23)19(15)24-17-13-11-16(20)12-14-17/h7,9-14,20H,2-6,8H2,1H3,(H,21,22,23).
What are the key properties of 3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid?
3-heptyl-2-(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 3-heptyl-2-(4-hydroxyphenoxy)benzenesulfonic acid is sourced from PubChem (CID 101291762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).