1-methyl-4-[4-(trimethoxymethyl)dodecylsulfonyl]benzene

C23H40O5S — CID 150028851

IUPAC1-methyl-4-[4-(trimethoxymethyl)dodecylsulfonyl]benzene
SMILESCCCCCCCCC(CCCS(=O)(=O)c1ccc(C)cc1)C(OC)(OC)OC
InChIInChI=1S/C23H40O5S/c1-6-7-8-9-10-11-13-21(23(26-3,27-4)28-5)14-12-19-29(24,25)22-17-15-20(2)16-18-22/h15-18,21H,6-14,19H2,1-5H3
InChIKeyDGUZEJVTCRJOFL-UHFFFAOYSA-N
MW428.64 g/mol
LogP5.51
Rot. Bonds16

About 1-methyl-4-[4-(trimethoxymethyl)dodecylsulfonyl]benzene

1-methyl-4-[4-(trimethoxymethyl)dodecylsulfonyl]benzene (PubChem CID 150028851) has the molecular formula C23H40O5S and a molecular weight of 428.64 g/mol. Its IUPAC name is 1-methyl-4-[4-(trimethoxymethyl)dodecylsulfonyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[4-(trimethoxymethyl)dodecylsulfonyl]benzene
PubChem CID150028851
Molecular FormulaC23H40O5S
Molecular Weight428.64 g/mol
Exact Mass428.26
IUPAC Name1-methyl-4-[4-(trimethoxymethyl)dodecylsulfonyl]benzene
SMILESCCCCCCCCC(CCCS(=O)(=O)c1ccc(C)cc1)C(OC)(OC)OC
InChIInChI=1S/C23H40O5S/c1-6-7-8-9-10-11-13-21(23(26-3,27-4)28-5)14-12-19-29(24,25)22-17-15-20(2)16-18-22/h15-18,21H,6-14,19H2,1-5H3
InChIKeyDGUZEJVTCRJOFL-UHFFFAOYSA-N
XLogP5.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Zqqpczykpljyiy-cvearbpzsa-
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1-[(4-Fluorophenyl)sulfonylmethyl]-4-(1,1,1-trimethoxydecan-2-yl)benzene
CID 152584278
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CID 13976596

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(trimethoxymethyl)dodecylsulfonyl]benzene?
The IUPAC name of 1-methyl-4-[4-(trimethoxymethyl)dodecylsulfonyl]benzene (CID 150028851) is 1-methyl-4-[4-(trimethoxymethyl)dodecylsulfonyl]benzene.
What is the SMILES notation for 1-methyl-4-[4-(trimethoxymethyl)dodecylsulfonyl]benzene?
The canonical SMILES for 1-methyl-4-[4-(trimethoxymethyl)dodecylsulfonyl]benzene is CCCCCCCCC(CCCS(=O)(=O)c1ccc(C)cc1)C(OC)(OC)OC.
What is the InChIKey of 1-methyl-4-[4-(trimethoxymethyl)dodecylsulfonyl]benzene?
The InChIKey is DGUZEJVTCRJOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O5S/c1-6-7-8-9-10-11-13-21(23(26-3,27-4)28-5)14-12-19-29(24,25)22-17-15-20(2)16-18-22/h15-18,21H,6-14,19H2,1-5H3.
What are the key properties of 1-methyl-4-[4-(trimethoxymethyl)dodecylsulfonyl]benzene?
1-methyl-4-[4-(trimethoxymethyl)dodecylsulfonyl]benzene has a molecular weight of 428.64 g/mol, XLogP of 5.51, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(trimethoxymethyl)dodecylsulfonyl]benzene is sourced from PubChem (CID 150028851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).