3-heptadecyl-5-hydroxybenzenesulfonic acid

C23H40O4S — CID 101301406

IUPAC3-heptadecyl-5-hydroxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCc1cc(O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C23H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(19-21)28(25,26)27/h18-20,24H,2-17H2,1H3,(H,25,26,27)
InChIKeyFODMDMHJTPUVAL-UHFFFAOYSA-N
MW412.64 g/mol
LogP7.05
Rot. Bonds17

About 3-heptadecyl-5-hydroxybenzenesulfonic acid

3-heptadecyl-5-hydroxybenzenesulfonic acid (PubChem CID 101301406) has the molecular formula C23H40O4S and a molecular weight of 412.64 g/mol. Its IUPAC name is 3-heptadecyl-5-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-heptadecyl-5-hydroxybenzenesulfonic acid
PubChem CID101301406
Molecular FormulaC23H40O4S
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Name3-heptadecyl-5-hydroxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCc1cc(O)cc(S(=O)(=O)O)c1
InChIInChI=1S/C23H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(19-21)28(25,26)27/h18-20,24H,2-17H2,1H3,(H,25,26,27)
InChIKeyFODMDMHJTPUVAL-UHFFFAOYSA-N
XLogP7.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

5-pentacosylbenzene-1,3-diol
CID 159617875
5-icosylbenzene-1,3-diol
CID 15775324
3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101295082
4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid
CID 101295622
4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid
CID 101296102
4-(3-hydroxy-5-octylphenoxy)benzenesulfonic acid
CID 101294049
3-(4-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
CID 101294229
CID 175718629
CID 175718629
3-nonacosylbenzenesulfonic acid
CID 101306363
3-henicosylbenzenesulfonic acid
CID 101306236
3-nonylbenzenesulfonic acid
CID 14941614
3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
CID 101294227

Frequently Asked Questions

What is the IUPAC name of 3-heptadecyl-5-hydroxybenzenesulfonic acid?
The IUPAC name of 3-heptadecyl-5-hydroxybenzenesulfonic acid (CID 101301406) is 3-heptadecyl-5-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-heptadecyl-5-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-heptadecyl-5-hydroxybenzenesulfonic acid is CCCCCCCCCCCCCCCCCc1cc(O)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3-heptadecyl-5-hydroxybenzenesulfonic acid?
The InChIKey is FODMDMHJTPUVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(19-21)28(25,26)27/h18-20,24H,2-17H2,1H3,(H,25,26,27).
What are the key properties of 3-heptadecyl-5-hydroxybenzenesulfonic acid?
3-heptadecyl-5-hydroxybenzenesulfonic acid has a molecular weight of 412.64 g/mol, XLogP of 7.05, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptadecyl-5-hydroxybenzenesulfonic acid is sourced from PubChem (CID 101301406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).