4-heptadecoxy-3,5-dimethylbenzenesulfonic acid

C25H44O4S — CID 87685149

IUPAC4-heptadecoxy-3,5-dimethylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCOc1c(C)cc(S(=O)(=O)O)cc1C
InChIInChI=1S/C25H44O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-25-22(2)20-24(21-23(25)3)30(26,27)28/h20-21H,4-19H2,1-3H3,(H,26,27,28)
InChIKeyUOIVKNJMXCHLRE-UHFFFAOYSA-N
MW440.69 g/mol
LogP7.80
Rot. Bonds18

About 4-heptadecoxy-3,5-dimethylbenzenesulfonic acid

4-heptadecoxy-3,5-dimethylbenzenesulfonic acid (PubChem CID 87685149) has the molecular formula C25H44O4S and a molecular weight of 440.69 g/mol. Its IUPAC name is 4-heptadecoxy-3,5-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name4-heptadecoxy-3,5-dimethylbenzenesulfonic acid
PubChem CID87685149
Molecular FormulaC25H44O4S
Molecular Weight440.69 g/mol
Exact Mass440.30
IUPAC Name4-heptadecoxy-3,5-dimethylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCOc1c(C)cc(S(=O)(=O)O)cc1C
InChIInChI=1S/C25H44O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-25-22(2)20-24(21-23(25)3)30(26,27)28/h20-21H,4-19H2,1-3H3,(H,26,27,28)
InChIKeyUOIVKNJMXCHLRE-UHFFFAOYSA-N
XLogP7.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.69
LogP ≤ 57.80
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-heptoxy-3,5-dimethylbenzenesulfonic acid
CID 87685895
3,4,5-tridodecoxybenzenesulfonic acid
CID 102452900
4-hexoxy-3-methylbenzenesulfonic acid
CID 87682084
ethane;2-hexoxy-1,3,5-trimethylbenzene
CID 143283157
(4-heptoxy-3,5-dimethylphenyl)methanol
CID 43129630
4-hexadecoxy-2,6-dimethylbenzenesulfonic acid
CID 4082127
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene
CID 43129659
5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene
CID 63534828
4-methoxy-3,5-dimethylbenzenesulfonic acid
CID 13356603
2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid
CID 58030913
2-methyl-4-octadecoxybenzenesulfonic acid
CID 87684045

Frequently Asked Questions

What is the IUPAC name of 4-heptadecoxy-3,5-dimethylbenzenesulfonic acid?
The IUPAC name of 4-heptadecoxy-3,5-dimethylbenzenesulfonic acid (CID 87685149) is 4-heptadecoxy-3,5-dimethylbenzenesulfonic acid.
What is the SMILES notation for 4-heptadecoxy-3,5-dimethylbenzenesulfonic acid?
The canonical SMILES for 4-heptadecoxy-3,5-dimethylbenzenesulfonic acid is CCCCCCCCCCCCCCCCCOc1c(C)cc(S(=O)(=O)O)cc1C.
What is the InChIKey of 4-heptadecoxy-3,5-dimethylbenzenesulfonic acid?
The InChIKey is UOIVKNJMXCHLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-25-22(2)20-24(21-23(25)3)30(26,27)28/h20-21H,4-19H2,1-3H3,(H,26,27,28).
What are the key properties of 4-heptadecoxy-3,5-dimethylbenzenesulfonic acid?
4-heptadecoxy-3,5-dimethylbenzenesulfonic acid has a molecular weight of 440.69 g/mol, XLogP of 7.80, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptadecoxy-3,5-dimethylbenzenesulfonic acid is sourced from PubChem (CID 87685149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).