3,5-didodecyl-2-hydroxybenzenesulfonic acid

C30H54O4S — CID 20563301

IUPAC3,5-didodecyl-2-hydroxybenzenesulfonic acid
SMILESCCCCCCCCCCCCc1cc(CCCCCCCCCCCC)c(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C30H54O4S/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-28(30(31)29(26-27)35(32,33)34)24-22-20-18-16-14-12-10-8-6-4-2/h25-26,31H,3-24H2,1-2H3,(H,32,33,34)
InChIKeyNHIIYNIRVGLEDQ-UHFFFAOYSA-N
MW510.83 g/mol
LogP9.57
Rot. Bonds23

About 3,5-didodecyl-2-hydroxybenzenesulfonic acid

3,5-didodecyl-2-hydroxybenzenesulfonic acid (PubChem CID 20563301) has the molecular formula C30H54O4S and a molecular weight of 510.83 g/mol. Its IUPAC name is 3,5-didodecyl-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3,5-didodecyl-2-hydroxybenzenesulfonic acid
PubChem CID20563301
Molecular FormulaC30H54O4S
Molecular Weight510.83 g/mol
Exact Mass510.37
IUPAC Name3,5-didodecyl-2-hydroxybenzenesulfonic acid
SMILESCCCCCCCCCCCCc1cc(CCCCCCCCCCCC)c(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C30H54O4S/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-28(30(31)29(26-27)35(32,33)34)24-22-20-18-16-14-12-10-8-6-4-2/h25-26,31H,3-24H2,1-2H3,(H,32,33,34)
InChIKeyNHIIYNIRVGLEDQ-UHFFFAOYSA-N
XLogP9.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.83
LogP ≤ 59.57
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

2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid
CID 19033675
sodium 3,5-didodecyl-2-hydroxybenzenesulfonate
CID 141148043
2-iodyl-3,5-dioctadecylbenzenesulfonic acid
CID 23357737
amino 3-dodecyl-2-hydroxy-5-octylbenzenesulfonate
CID 174531184
sodium 2-decyl-4-octyl-6-sulfophenolate
CID 102086608
2,4,6-triheptylphenol
CID 139692303
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
4-butyl-2,6-didodecylphenol
CID 66619638
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
2-hydroxy-3-octadecylbenzenesulfonic acid
CID 20563300
2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid
CID 101295440
2-butyl-4-pentyl-6-propylphenol
CID 66878895

Frequently Asked Questions

What is the IUPAC name of 3,5-didodecyl-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3,5-didodecyl-2-hydroxybenzenesulfonic acid (CID 20563301) is 3,5-didodecyl-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3,5-didodecyl-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3,5-didodecyl-2-hydroxybenzenesulfonic acid is CCCCCCCCCCCCc1cc(CCCCCCCCCCCC)c(O)c(S(=O)(=O)O)c1.
What is the InChIKey of 3,5-didodecyl-2-hydroxybenzenesulfonic acid?
The InChIKey is NHIIYNIRVGLEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O4S/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-28(30(31)29(26-27)35(32,33)34)24-22-20-18-16-14-12-10-8-6-4-2/h25-26,31H,3-24H2,1-2H3,(H,32,33,34).
What are the key properties of 3,5-didodecyl-2-hydroxybenzenesulfonic acid?
3,5-didodecyl-2-hydroxybenzenesulfonic acid has a molecular weight of 510.83 g/mol, XLogP of 9.57, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-didodecyl-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 20563301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).