[4-(4-methylhexyl)phenyl]methanesulfonic acid

C14H22O3S — CID 88519728

IUPAC[4-(4-methylhexyl)phenyl]methanesulfonic acid
SMILESCCC(C)CCCc1ccc(CS(=O)(=O)O)cc1
InChIInChI=1S/C14H22O3S/c1-3-12(2)5-4-6-13-7-9-14(10-8-13)11-18(15,16)17/h7-10,12H,3-6,11H2,1-2H3,(H,15,16,17)
InChIKeyILOUJUJBHUYITO-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.44
Rot. Bonds7

About [4-(4-methylhexyl)phenyl]methanesulfonic acid

[4-(4-methylhexyl)phenyl]methanesulfonic acid (PubChem CID 88519728) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is [4-(4-methylhexyl)phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-(4-methylhexyl)phenyl]methanesulfonic acid
PubChem CID88519728
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name[4-(4-methylhexyl)phenyl]methanesulfonic acid
SMILESCCC(C)CCCc1ccc(CS(=O)(=O)O)cc1
InChIInChI=1S/C14H22O3S/c1-3-12(2)5-4-6-13-7-9-14(10-8-13)11-18(15,16)17/h7-10,12H,3-6,11H2,1-2H3,(H,15,16,17)
InChIKeyILOUJUJBHUYITO-UHFFFAOYSA-N
XLogP3.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(4-methylhexyl)benzene
CID 145016441
(4-hexylphenyl)methanesulfonic acid
CID 87108805
4-[4-(4-methylhexyl)phenyl]benzoic acid
CID 19028475
[4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid
CID 87618222
1,3,5-tris(4-methylhexyl)benzene
CID 101071559
1-hydroxy-4-(4-methylphenyl)butane-1-sulfonic acid
CID 141465682
4-(3-methylpentyl)phenol
CID 57225129
5-methylheptylbenzene
CID 564254
[4-(2-methylbutylsulfonylmethyl)phenyl]methanamine
CID 107767146
[3-[(13S)-13-methylpentadecyl]-5-sulfooxyphenyl] hydrogen sulfate
CID 163129894
(4-chlorophenyl)methanesulfonic acid
CID 13354140
azulen-6-ylmethanesulfonic acid
CID 150416907

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylhexyl)phenyl]methanesulfonic acid?
The IUPAC name of [4-(4-methylhexyl)phenyl]methanesulfonic acid (CID 88519728) is [4-(4-methylhexyl)phenyl]methanesulfonic acid.
What is the SMILES notation for [4-(4-methylhexyl)phenyl]methanesulfonic acid?
The canonical SMILES for [4-(4-methylhexyl)phenyl]methanesulfonic acid is CCC(C)CCCc1ccc(CS(=O)(=O)O)cc1.
What is the InChIKey of [4-(4-methylhexyl)phenyl]methanesulfonic acid?
The InChIKey is ILOUJUJBHUYITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-3-12(2)5-4-6-13-7-9-14(10-8-13)11-18(15,16)17/h7-10,12H,3-6,11H2,1-2H3,(H,15,16,17).
What are the key properties of [4-(4-methylhexyl)phenyl]methanesulfonic acid?
[4-(4-methylhexyl)phenyl]methanesulfonic acid has a molecular weight of 270.39 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylhexyl)phenyl]methanesulfonic acid is sourced from PubChem (CID 88519728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).