dodecyl 3,4-dimethyl-2-propanoylbenzenesulfonate

C23H38O4S — CID 54067360

IUPACdodecyl 3,4-dimethyl-2-propanoylbenzenesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccc(C)c(C)c1C(=O)CC
InChIInChI=1S/C23H38O4S/c1-5-7-8-9-10-11-12-13-14-15-18-27-28(25,26)22-17-16-19(3)20(4)23(22)21(24)6-2/h16-17H,5-15,18H2,1-4H3
InChIKeyMDYIWBOEFRDEDQ-UHFFFAOYSA-N
MW410.62 g/mol
LogP6.52
Rot. Bonds15

About dodecyl 3,4-dimethyl-2-propanoylbenzenesulfonate

dodecyl 3,4-dimethyl-2-propanoylbenzenesulfonate (PubChem CID 54067360) has the molecular formula C23H38O4S and a molecular weight of 410.62 g/mol. Its IUPAC name is dodecyl 3,4-dimethyl-2-propanoylbenzenesulfonate.

Molecular Properties

Compound Namedodecyl 3,4-dimethyl-2-propanoylbenzenesulfonate
PubChem CID54067360
Molecular FormulaC23H38O4S
Molecular Weight410.62 g/mol
Exact Mass410.25
IUPAC Namedodecyl 3,4-dimethyl-2-propanoylbenzenesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccc(C)c(C)c1C(=O)CC
InChIInChI=1S/C23H38O4S/c1-5-7-8-9-10-11-12-13-14-15-18-27-28(25,26)22-17-16-19(3)20(4)23(22)21(24)6-2/h16-17H,5-15,18H2,1-4H3
InChIKeyMDYIWBOEFRDEDQ-UHFFFAOYSA-N
XLogP6.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

octadecyl 2,3-dimethylbenzenesulfonate
CID 57356383
tridecyl 2-methylbenzenesulfonate
CID 173454644
CID 173257865
CID 173257865
dioctyl 4-hydroxy-5-methylbenzene-1,3-disulfonate
CID 174493126
hexyl 4-hydroxynaphthalene-1-sulfonate
CID 23325951
CID 88758961
CID 88758961
hexyl 2,4,6-trimethylbenzenesulfonate
CID 71416672
tetracosyl naphthalene-1-sulfonate
CID 158617627
dioctyl naphthalene-1,2-disulfonate
CID 154410963
CID 161209831
CID 161209831
hexadecyl benzenesulfonate
CID 5238354
CID 159146829
CID 159146829

Frequently Asked Questions

What is the IUPAC name of dodecyl 3,4-dimethyl-2-propanoylbenzenesulfonate?
The IUPAC name of dodecyl 3,4-dimethyl-2-propanoylbenzenesulfonate (CID 54067360) is dodecyl 3,4-dimethyl-2-propanoylbenzenesulfonate.
What is the SMILES notation for dodecyl 3,4-dimethyl-2-propanoylbenzenesulfonate?
The canonical SMILES for dodecyl 3,4-dimethyl-2-propanoylbenzenesulfonate is CCCCCCCCCCCCOS(=O)(=O)c1ccc(C)c(C)c1C(=O)CC.
What is the InChIKey of dodecyl 3,4-dimethyl-2-propanoylbenzenesulfonate?
The InChIKey is MDYIWBOEFRDEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4S/c1-5-7-8-9-10-11-12-13-14-15-18-27-28(25,26)22-17-16-19(3)20(4)23(22)21(24)6-2/h16-17H,5-15,18H2,1-4H3.
What are the key properties of dodecyl 3,4-dimethyl-2-propanoylbenzenesulfonate?
dodecyl 3,4-dimethyl-2-propanoylbenzenesulfonate has a molecular weight of 410.62 g/mol, XLogP of 6.52, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3,4-dimethyl-2-propanoylbenzenesulfonate is sourced from PubChem (CID 54067360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).