(4-methylphenyl)sulfonyl octadecanoate

C25H42O4S — CID 15792956

IUPAC(4-methylphenyl)sulfonyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H42O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(26)29-30(27,28)24-21-19-23(2)20-22-24/h19-22H,3-18H2,1-2H3
InChIKeyLSZIWDXLAIHSPI-UHFFFAOYSA-N
MW438.67 g/mol
LogP7.49
Rot. Bonds18

About (4-methylphenyl)sulfonyl octadecanoate

(4-methylphenyl)sulfonyl octadecanoate (PubChem CID 15792956) has the molecular formula C25H42O4S and a molecular weight of 438.67 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl octadecanoate.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl octadecanoate
PubChem CID15792956
Molecular FormulaC25H42O4S
Molecular Weight438.67 g/mol
Exact Mass438.28
IUPAC Name(4-methylphenyl)sulfonyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H42O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(26)29-30(27,28)24-21-19-23(2)20-22-24/h19-22H,3-18H2,1-2H3
InChIKeyLSZIWDXLAIHSPI-UHFFFAOYSA-N
XLogP7.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.67
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-Sulfamoylphenyl)propanoic acid
CID 3161908
Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate
CID 16122582
1-Hexadecanol, 1-(4-methylbenzenesulfonate)
CID 80171
4-Mesylphenylacetic acid
CID 572345
Benzenesulfonic acid, 4-methyl-, dodecyl ester
CID 82417
Octadecyl p-Toluenesulfonate
CID 229551
2-(4-Sulfamoylphenyl)acetic acid
CID 6483854
2-(4-(Chlorosulfonyl)phenyl)acetic acid
CID 2735819
2-Propyl-pentanoic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 11782389
Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
2-(4-(Fluorosulfonyl)phenyl)acetic acid
CID 308772
3-[4-(Chlorosulfonyl)phenyl]propanoic acid
CID 2757915

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl octadecanoate?
The IUPAC name of (4-methylphenyl)sulfonyl octadecanoate (CID 15792956) is (4-methylphenyl)sulfonyl octadecanoate.
What is the SMILES notation for (4-methylphenyl)sulfonyl octadecanoate?
The canonical SMILES for (4-methylphenyl)sulfonyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl octadecanoate?
The InChIKey is LSZIWDXLAIHSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(26)29-30(27,28)24-21-19-23(2)20-22-24/h19-22H,3-18H2,1-2H3.
What are the key properties of (4-methylphenyl)sulfonyl octadecanoate?
(4-methylphenyl)sulfonyl octadecanoate has a molecular weight of 438.67 g/mol, XLogP of 7.49, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl octadecanoate is sourced from PubChem (CID 15792956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).