2-dodecyl-6-hydroxybenzenesulfonic acid

C18H30O4S — CID 23044763

IUPAC2-dodecyl-6-hydroxybenzenesulfonic acid
SMILESCCCCCCCCCCCCc1cccc(O)c1S(=O)(=O)O
InChIInChI=1S/C18H30O4S/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-17(19)18(16)23(20,21)22/h12,14-15,19H,2-11,13H2,1H3,(H,20,21,22)
InChIKeyWFYXHHXKFAIEJY-UHFFFAOYSA-N
MW342.50 g/mol
LogP5.10
Rot. Bonds12

About 2-dodecyl-6-hydroxybenzenesulfonic acid

2-dodecyl-6-hydroxybenzenesulfonic acid (PubChem CID 23044763) has the molecular formula C18H30O4S and a molecular weight of 342.50 g/mol. Its IUPAC name is 2-dodecyl-6-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name2-dodecyl-6-hydroxybenzenesulfonic acid
PubChem CID23044763
Molecular FormulaC18H30O4S
Molecular Weight342.50 g/mol
Exact Mass342.19
IUPAC Name2-dodecyl-6-hydroxybenzenesulfonic acid
SMILESCCCCCCCCCCCCc1cccc(O)c1S(=O)(=O)O
InChIInChI=1S/C18H30O4S/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-17(19)18(16)23(20,21)22/h12,14-15,19H,2-11,13H2,1H3,(H,20,21,22)
InChIKeyWFYXHHXKFAIEJY-UHFFFAOYSA-N
XLogP5.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 55.10
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

3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
3-octylbenzene-1,2-disulfonic acid
CID 18944592
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
sodium 2-dodecyl-6-hydroxybenzenesulfonate
CID 23675407
2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid
CID 101296002
2,6-di(nonyl)naphthalene-1,5-disulfonic acid
CID 57358299
2-hydroxy-3-octadecylbenzenesulfonic acid
CID 20563300
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095
(3-hexyl-2-sulfophenyl) carbonate
CID 86746533
2-docosylbenzenesulfonic acid
CID 14818387
lithium 2-dodecylbenzenesulfonic acid
CID 22564411

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-6-hydroxybenzenesulfonic acid?
The IUPAC name of 2-dodecyl-6-hydroxybenzenesulfonic acid (CID 23044763) is 2-dodecyl-6-hydroxybenzenesulfonic acid.
What is the SMILES notation for 2-dodecyl-6-hydroxybenzenesulfonic acid?
The canonical SMILES for 2-dodecyl-6-hydroxybenzenesulfonic acid is CCCCCCCCCCCCc1cccc(O)c1S(=O)(=O)O.
What is the InChIKey of 2-dodecyl-6-hydroxybenzenesulfonic acid?
The InChIKey is WFYXHHXKFAIEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4S/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-17(19)18(16)23(20,21)22/h12,14-15,19H,2-11,13H2,1H3,(H,20,21,22).
What are the key properties of 2-dodecyl-6-hydroxybenzenesulfonic acid?
2-dodecyl-6-hydroxybenzenesulfonic acid has a molecular weight of 342.50 g/mol, XLogP of 5.10, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-6-hydroxybenzenesulfonic acid is sourced from PubChem (CID 23044763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).