(4-hexylphenyl)methanesulfonic acid

C13H20O3S — CID 87108805

IUPAC(4-hexylphenyl)methanesulfonic acid
SMILESCCCCCCc1ccc(CS(=O)(=O)O)cc1
InChIInChI=1S/C13H20O3S/c1-2-3-4-5-6-12-7-9-13(10-8-12)11-17(14,15)16/h7-10H,2-6,11H2,1H3,(H,14,15,16)
InChIKeyDILSSAYZHOODHU-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.20
Rot. Bonds7

About (4-hexylphenyl)methanesulfonic acid

(4-hexylphenyl)methanesulfonic acid (PubChem CID 87108805) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is (4-hexylphenyl)methanesulfonic acid.

Molecular Properties

Compound Name(4-hexylphenyl)methanesulfonic acid
PubChem CID87108805
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name(4-hexylphenyl)methanesulfonic acid
SMILESCCCCCCc1ccc(CS(=O)(=O)O)cc1
InChIInChI=1S/C13H20O3S/c1-2-3-4-5-6-12-7-9-13(10-8-12)11-17(14,15)16/h7-10H,2-6,11H2,1H3,(H,14,15,16)
InChIKeyDILSSAYZHOODHU-UHFFFAOYSA-N
XLogP3.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
1-dodecyl-4-(sulfosulfanylmethyl)benzene
CID 159048152
1-hexadecyl-4-(sulfosulfanylmethyl)benzene
CID 172754890
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
(4-nonylphenyl) hydrogen sulfate
CID 18186063
[4-(4-methylhexyl)phenyl]methanesulfonic acid
CID 88519728
1-butyl-4-nonylbenzene
CID 59545302
sodium;hydride;octadecylbenzene;sulfuric acid
CID 173411990
4-nonylbenzenesulfonate
CID 15764481

Frequently Asked Questions

What is the IUPAC name of (4-hexylphenyl)methanesulfonic acid?
The IUPAC name of (4-hexylphenyl)methanesulfonic acid (CID 87108805) is (4-hexylphenyl)methanesulfonic acid.
What is the SMILES notation for (4-hexylphenyl)methanesulfonic acid?
The canonical SMILES for (4-hexylphenyl)methanesulfonic acid is CCCCCCc1ccc(CS(=O)(=O)O)cc1.
What is the InChIKey of (4-hexylphenyl)methanesulfonic acid?
The InChIKey is DILSSAYZHOODHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-2-3-4-5-6-12-7-9-13(10-8-12)11-17(14,15)16/h7-10H,2-6,11H2,1H3,(H,14,15,16).
What are the key properties of (4-hexylphenyl)methanesulfonic acid?
(4-hexylphenyl)methanesulfonic acid has a molecular weight of 256.37 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylphenyl)methanesulfonic acid is sourced from PubChem (CID 87108805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).