2-butyl-3-hydroxybenzenesulfonic acid

C10H14O4S — CID 45254674

IUPAC2-butyl-3-hydroxybenzenesulfonic acid
SMILESCCCCc1c(O)cccc1S(=O)(=O)O
InChIInChI=1S/C10H14O4S/c1-2-3-5-8-9(11)6-4-7-10(8)15(12,13)14/h4,6-7,11H,2-3,5H2,1H3,(H,12,13,14)
InChIKeyHDLLDOCDRQWVKM-UHFFFAOYSA-N
MW230.28 g/mol
LogP1.98
Rot. Bonds4

About 2-butyl-3-hydroxybenzenesulfonic acid

2-butyl-3-hydroxybenzenesulfonic acid (PubChem CID 45254674) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is 2-butyl-3-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name2-butyl-3-hydroxybenzenesulfonic acid
PubChem CID45254674
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name2-butyl-3-hydroxybenzenesulfonic acid
SMILESCCCCc1c(O)cccc1S(=O)(=O)O
InChIInChI=1S/C10H14O4S/c1-2-3-5-8-9(11)6-4-7-10(8)15(12,13)14/h4,6-7,11H,2-3,5H2,1H3,(H,12,13,14)
InChIKeyHDLLDOCDRQWVKM-UHFFFAOYSA-N
XLogP1.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-tetracosylbenzenesulfonic acid
CID 139807839
2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
2-dodecyl-3-iodobenzenesulfonic acid
CID 91328043
2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742
potassium 2-dodecyl-3-sulfophenolate
CID 101301435
2,3-dibutylbenzenesulfonic acid;tributyl(methyl)phosphanium
CID 174810947
2-butyl-3-methylphenol
CID 174788119
(2-hydroxy-6-methylphenyl)methanesulfonic acid;octane
CID 174514147
2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid
CID 20849309
3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid
CID 101293797
5,6-di(nonyl)naphthalene-1-sulfonic acid
CID 101309956

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-hydroxybenzenesulfonic acid?
The IUPAC name of 2-butyl-3-hydroxybenzenesulfonic acid (CID 45254674) is 2-butyl-3-hydroxybenzenesulfonic acid.
What is the SMILES notation for 2-butyl-3-hydroxybenzenesulfonic acid?
The canonical SMILES for 2-butyl-3-hydroxybenzenesulfonic acid is CCCCc1c(O)cccc1S(=O)(=O)O.
What is the InChIKey of 2-butyl-3-hydroxybenzenesulfonic acid?
The InChIKey is HDLLDOCDRQWVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-2-3-5-8-9(11)6-4-7-10(8)15(12,13)14/h4,6-7,11H,2-3,5H2,1H3,(H,12,13,14).
What are the key properties of 2-butyl-3-hydroxybenzenesulfonic acid?
2-butyl-3-hydroxybenzenesulfonic acid has a molecular weight of 230.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-hydroxybenzenesulfonic acid is sourced from PubChem (CID 45254674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).