2-methyl-4-octadecoxybenzenesulfonic acid

C25H44O4S — CID 87684045

IUPAC2-methyl-4-octadecoxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)O)c(C)c1
InChIInChI=1S/C25H44O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-24-19-20-25(23(2)22-24)30(26,27)28/h19-20,22H,3-18,21H2,1-2H3,(H,26,27,28)
InChIKeyUFBRJCFBGNAXLL-UHFFFAOYSA-N
MW440.69 g/mol
LogP7.88
Rot. Bonds19

About 2-methyl-4-octadecoxybenzenesulfonic acid

2-methyl-4-octadecoxybenzenesulfonic acid (PubChem CID 87684045) has the molecular formula C25H44O4S and a molecular weight of 440.69 g/mol. Its IUPAC name is 2-methyl-4-octadecoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-methyl-4-octadecoxybenzenesulfonic acid
PubChem CID87684045
Molecular FormulaC25H44O4S
Molecular Weight440.69 g/mol
Exact Mass440.30
IUPAC Name2-methyl-4-octadecoxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)O)c(C)c1
InChIInChI=1S/C25H44O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-24-19-20-25(23(2)22-24)30(26,27)28/h19-20,22H,3-18,21H2,1-2H3,(H,26,27,28)
InChIKeyUFBRJCFBGNAXLL-UHFFFAOYSA-N
XLogP7.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.69
LogP ≤ 57.88
H-Bond Donors ≤ 51
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-hexadecoxy-2,6-dimethylbenzenesulfonic acid
CID 4082127
2,4-dibutoxybenzenesulfonic acid
CID 23120668
1-[diazo-(2-methyl-4-pentoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-4-pentoxybenzene
CID 23437525
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
2-methyl-4-nonoxyaniline
CID 43128997
2-bromo-4-hexoxybenzenesulfonyl chloride
CID 98469013
2-ethyl-4-hexoxy-1-methylbenzene
CID 143189460
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
azane;4-(4-pentoxyphenoxy)benzenesulfonic acid
CID 173280419
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500
1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene
CID 70896677
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-octadecoxybenzenesulfonic acid?
The IUPAC name of 2-methyl-4-octadecoxybenzenesulfonic acid (CID 87684045) is 2-methyl-4-octadecoxybenzenesulfonic acid.
What is the SMILES notation for 2-methyl-4-octadecoxybenzenesulfonic acid?
The canonical SMILES for 2-methyl-4-octadecoxybenzenesulfonic acid is CCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)O)c(C)c1.
What is the InChIKey of 2-methyl-4-octadecoxybenzenesulfonic acid?
The InChIKey is UFBRJCFBGNAXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-24-19-20-25(23(2)22-24)30(26,27)28/h19-20,22H,3-18,21H2,1-2H3,(H,26,27,28).
What are the key properties of 2-methyl-4-octadecoxybenzenesulfonic acid?
2-methyl-4-octadecoxybenzenesulfonic acid has a molecular weight of 440.69 g/mol, XLogP of 7.88, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-octadecoxybenzenesulfonic acid is sourced from PubChem (CID 87684045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).