2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid

C16H26O4S — CID 19033675

IUPAC2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid
SMILESCCCCCCCCCc1cc(C)c(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C16H26O4S/c1-3-4-5-6-7-8-9-10-14-11-13(2)16(17)15(12-14)21(18,19)20/h11-12,17H,3-10H2,1-2H3,(H,18,19,20)
InChIKeyOVIGUVBIKIMOLV-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.24
Rot. Bonds9

About 2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid

2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid (PubChem CID 19033675) has the molecular formula C16H26O4S and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid
PubChem CID19033675
Molecular FormulaC16H26O4S
Molecular Weight314.45 g/mol
Exact Mass314.16
IUPAC Name2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid
SMILESCCCCCCCCCc1cc(C)c(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C16H26O4S/c1-3-4-5-6-7-8-9-10-14-11-13(2)16(17)15(12-14)21(18,19)20/h11-12,17H,3-10H2,1-2H3,(H,18,19,20)
InChIKeyOVIGUVBIKIMOLV-UHFFFAOYSA-N
XLogP4.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.24
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

3,5-didodecyl-2-hydroxybenzenesulfonic acid
CID 20563301
2,6-dimethyl-4-octadecylphenol
CID 66619575
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537
2,6-dimethyl-4-pentylphenol
CID 22625507
2-iodyl-3,5-dioctadecylbenzenesulfonic acid
CID 23357737
4-[6-(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol
CID 174910624
sodium 2-decyl-4-octyl-6-sulfophenolate
CID 102086608
3,7-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319195
3-heptadecyl-5-hydroxybenzenesulfonic acid
CID 101301406
2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol
CID 20741015
3-hydroxy-2-phenoxy-5-tridecylbenzenesulfonic acid
CID 101296370
sodium 3,5-didodecyl-2-hydroxybenzenesulfonate
CID 141148043

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid?
The IUPAC name of 2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid (CID 19033675) is 2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid?
The canonical SMILES for 2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid is CCCCCCCCCc1cc(C)c(O)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid?
The InChIKey is OVIGUVBIKIMOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4S/c1-3-4-5-6-7-8-9-10-14-11-13(2)16(17)15(12-14)21(18,19)20/h11-12,17H,3-10H2,1-2H3,(H,18,19,20).
What are the key properties of 2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid?
2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid has a molecular weight of 314.45 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid is sourced from PubChem (CID 19033675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).