[4-(6-phenyloctan-4-yl)phenyl]methanesulfonic acid

C21H28O3S — CID 58085482

IUPAC[4-(6-phenyloctan-4-yl)phenyl]methanesulfonic acid
SMILESCCCC(CC(CC)c1ccccc1)c1ccc(CS(=O)(=O)O)cc1
InChIInChI=1S/C21H28O3S/c1-3-8-21(15-18(4-2)19-9-6-5-7-10-19)20-13-11-17(12-14-20)16-25(22,23)24/h5-7,9-14,18,21H,3-4,8,15-16H2,1-2H3,(H,22,23,24)
InChIKeyXCCOPOKPYNUQID-UHFFFAOYSA-N
MW360.52 g/mol
LogP5.54
Rot. Bonds9

About [4-(6-phenyloctan-4-yl)phenyl]methanesulfonic acid

[4-(6-phenyloctan-4-yl)phenyl]methanesulfonic acid (PubChem CID 58085482) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is [4-(6-phenyloctan-4-yl)phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-(6-phenyloctan-4-yl)phenyl]methanesulfonic acid
PubChem CID58085482
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Name[4-(6-phenyloctan-4-yl)phenyl]methanesulfonic acid
SMILESCCCC(CC(CC)c1ccccc1)c1ccc(CS(=O)(=O)O)cc1
InChIInChI=1S/C21H28O3S/c1-3-8-21(15-18(4-2)19-9-6-5-7-10-19)20-13-11-17(12-14-20)16-25(22,23)24/h5-7,9-14,18,21H,3-4,8,15-16H2,1-2H3,(H,22,23,24)
InChIKeyXCCOPOKPYNUQID-UHFFFAOYSA-N
XLogP5.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.52
LogP ≤ 55.54
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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Frequently Asked Questions

What is the IUPAC name of [4-(6-phenyloctan-4-yl)phenyl]methanesulfonic acid?
The IUPAC name of [4-(6-phenyloctan-4-yl)phenyl]methanesulfonic acid (CID 58085482) is [4-(6-phenyloctan-4-yl)phenyl]methanesulfonic acid.
What is the SMILES notation for [4-(6-phenyloctan-4-yl)phenyl]methanesulfonic acid?
The canonical SMILES for [4-(6-phenyloctan-4-yl)phenyl]methanesulfonic acid is CCCC(CC(CC)c1ccccc1)c1ccc(CS(=O)(=O)O)cc1.
What is the InChIKey of [4-(6-phenyloctan-4-yl)phenyl]methanesulfonic acid?
The InChIKey is XCCOPOKPYNUQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3S/c1-3-8-21(15-18(4-2)19-9-6-5-7-10-19)20-13-11-17(12-14-20)16-25(22,23)24/h5-7,9-14,18,21H,3-4,8,15-16H2,1-2H3,(H,22,23,24).
What are the key properties of [4-(6-phenyloctan-4-yl)phenyl]methanesulfonic acid?
[4-(6-phenyloctan-4-yl)phenyl]methanesulfonic acid has a molecular weight of 360.52 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-phenyloctan-4-yl)phenyl]methanesulfonic acid is sourced from PubChem (CID 58085482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).