4-methylbenzenesulfonic acid;octadecanamide

C25H45NO4S — CID 174323507

IUPAC4-methylbenzenesulfonic acid;octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(N)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H37NO.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-6-2-4-7(5-3-6)11(8,9)10/h2-17H2,1H3,(H2,19,20);2-5H,1H3,(H,8,9,10)
InChIKeyNSBINGVTMBVGPB-UHFFFAOYSA-N
MW455.71 g/mol
LogP6.97
Rot. Bonds17

About 4-methylbenzenesulfonic acid;octadecanamide

4-methylbenzenesulfonic acid;octadecanamide (PubChem CID 174323507) has the molecular formula C25H45NO4S and a molecular weight of 455.71 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;octadecanamide.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;octadecanamide
PubChem CID174323507
Molecular FormulaC25H45NO4S
Molecular Weight455.71 g/mol
Exact Mass455.31
IUPAC Name4-methylbenzenesulfonic acid;octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(N)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H37NO.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-6-2-4-7(5-3-6)11(8,9)10/h2-17H2,1H3,(H2,19,20);2-5H,1H3,(H,8,9,10)
InChIKeyNSBINGVTMBVGPB-UHFFFAOYSA-N
XLogP6.97
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.71
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine
CID 173459003
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776
azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid
CID 174462919
4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium
CID 87344110
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
CID 173074049
CID 173074049
decan-4-ol;4-methylbenzenesulfonic acid
CID 71369970
4-methylbenzenesulfonic acid
CID 157221593
dec-3-yn-1-ol;4-methylbenzenesulfonic acid
CID 71442246
3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid
CID 174992090
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;octadecanamide?
The IUPAC name of 4-methylbenzenesulfonic acid;octadecanamide (CID 174323507) is 4-methylbenzenesulfonic acid;octadecanamide.
What is the SMILES notation for 4-methylbenzenesulfonic acid;octadecanamide?
The canonical SMILES for 4-methylbenzenesulfonic acid;octadecanamide is CCCCCCCCCCCCCCCCCC(N)=O.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;octadecanamide?
The InChIKey is NSBINGVTMBVGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-6-2-4-7(5-3-6)11(8,9)10/h2-17H2,1H3,(H2,19,20);2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;octadecanamide?
4-methylbenzenesulfonic acid;octadecanamide has a molecular weight of 455.71 g/mol, XLogP of 6.97, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;octadecanamide is sourced from PubChem (CID 174323507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).