4-hexadecoxy-2,6-dimethylbenzenesulfonic acid

C24H42O4S — CID 4082127

IUPAC4-hexadecoxy-2,6-dimethylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCOc1cc(C)c(S(=O)(=O)O)c(C)c1
InChIInChI=1S/C24H42O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-23-19-21(2)24(22(3)20-23)29(25,26)27/h19-20H,4-18H2,1-3H3,(H,25,26,27)
InChIKeyHDYVMDKQADXKDL-UHFFFAOYSA-N
MW426.66 g/mol
LogP7.41
Rot. Bonds17

About 4-hexadecoxy-2,6-dimethylbenzenesulfonic acid

4-hexadecoxy-2,6-dimethylbenzenesulfonic acid (PubChem CID 4082127) has the molecular formula C24H42O4S and a molecular weight of 426.66 g/mol. Its IUPAC name is 4-hexadecoxy-2,6-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name4-hexadecoxy-2,6-dimethylbenzenesulfonic acid
PubChem CID4082127
Molecular FormulaC24H42O4S
Molecular Weight426.66 g/mol
Exact Mass426.28
IUPAC Name4-hexadecoxy-2,6-dimethylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCOc1cc(C)c(S(=O)(=O)O)c(C)c1
InChIInChI=1S/C24H42O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-23-19-21(2)24(22(3)20-23)29(25,26)27/h19-20H,4-18H2,1-3H3,(H,25,26,27)
InChIKeyHDYVMDKQADXKDL-UHFFFAOYSA-N
XLogP7.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.66
LogP ≤ 57.41
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

1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene
CID 70896677
2-methyl-4-octadecoxybenzenesulfonic acid
CID 87684045
4-heptoxy-3,5-dimethylbenzenesulfonic acid
CID 87685895
4-heptadecoxy-3,5-dimethylbenzenesulfonic acid
CID 87685149
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
azane;4-(4-pentoxyphenoxy)benzenesulfonic acid
CID 173280419
azane;pentoxybenzene;sulfuric acid
CID 173020031
2-tert-butyl-5-hexoxy-1,3-dimethylbenzene
CID 155766405
1,5-dihexoxy-2,3-dimethylbenzene
CID 23531654
2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid
CID 58030913
1,3-dimethyl-2-nitro-5-octoxybenzene
CID 18519339
4-hexoxy-3-methylbenzenesulfonic acid
CID 87682084

Frequently Asked Questions

What is the IUPAC name of 4-hexadecoxy-2,6-dimethylbenzenesulfonic acid?
The IUPAC name of 4-hexadecoxy-2,6-dimethylbenzenesulfonic acid (CID 4082127) is 4-hexadecoxy-2,6-dimethylbenzenesulfonic acid.
What is the SMILES notation for 4-hexadecoxy-2,6-dimethylbenzenesulfonic acid?
The canonical SMILES for 4-hexadecoxy-2,6-dimethylbenzenesulfonic acid is CCCCCCCCCCCCCCCCOc1cc(C)c(S(=O)(=O)O)c(C)c1.
What is the InChIKey of 4-hexadecoxy-2,6-dimethylbenzenesulfonic acid?
The InChIKey is HDYVMDKQADXKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-23-19-21(2)24(22(3)20-23)29(25,26)27/h19-20H,4-18H2,1-3H3,(H,25,26,27).
What are the key properties of 4-hexadecoxy-2,6-dimethylbenzenesulfonic acid?
4-hexadecoxy-2,6-dimethylbenzenesulfonic acid has a molecular weight of 426.66 g/mol, XLogP of 7.41, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecoxy-2,6-dimethylbenzenesulfonic acid is sourced from PubChem (CID 4082127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).