1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid

C11H16O4S — CID 141465682

IUPAC1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid
SMILESCc1ccc(CCCC(O)S(=O)(=O)O)cc1
InChIInChI=1S/C11H16O4S/c1-9-5-7-10(8-6-9)3-2-4-11(12)16(13,14)15/h5-8,11-12H,2-4H2,1H3,(H,13,14,15)
InChIKeyVAOQPEIADOZEDA-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.52
Rot. Bonds5

About 1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid

1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid (PubChem CID 141465682) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid.

Molecular Properties

Compound Name1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid
PubChem CID141465682
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid
SMILESCc1ccc(CCCC(O)S(=O)(=O)O)cc1
InChIInChI=1S/C11H16O4S/c1-9-5-7-10(8-6-9)3-2-4-11(12)16(13,14)15/h5-8,11-12H,2-4H2,1H3,(H,13,14,15)
InChIKeyVAOQPEIADOZEDA-UHFFFAOYSA-N
XLogP1.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.52
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

1,5-bis(4-methylphenyl)pentane-1-sulfonic acid
CID 141399280
1-amino-3-(4-methylphenyl)propane-1-sulfonic acid
CID 175464226
[4-[4-(4-methylphenyl)phenyl]-1-sulfobutoxy]-oxido-oxophosphanium
CID 87171981
(2S,3R)-2-hydroxy-3-[3-(4-methylphenyl)propyl]butanedioic acid
CID 58223580
methanesulfonic acid;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene
CID 91314027
1-methyl-4-(4-methylnonyl)benzene
CID 59776274
1-(4-methylphenyl)-5-phenylpentan-2-ol
CID 62606393
[4-(4-methylhexyl)phenyl]methanesulfonic acid
CID 88519728
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
1-hydroxypentane-1-sulfonic acid
CID 3016389
2-ethyl-7-(4-methylphenyl)heptanoic acid
CID 67371360
1-methyl-4-pentylbenzene;sulfuryl dichloride
CID 174918567

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid?
The IUPAC name of 1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid (CID 141465682) is 1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid.
What is the SMILES notation for 1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid?
The canonical SMILES for 1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid is Cc1ccc(CCCC(O)S(=O)(=O)O)cc1.
What is the InChIKey of 1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid?
The InChIKey is VAOQPEIADOZEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-9-5-7-10(8-6-9)3-2-4-11(12)16(13,14)15/h5-8,11-12H,2-4H2,1H3,(H,13,14,15).
What are the key properties of 1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid?
1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid has a molecular weight of 244.31 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid is sourced from PubChem (CID 141465682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).