octadecyl 2,3-dimethylbenzenesulfonate

C26H46O3S — CID 57356383

IUPACoctadecyl 2,3-dimethylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)c1cccc(C)c1C
InChIInChI=1S/C26H46O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-30(27,28)26-22-20-21-24(2)25(26)3/h20-22H,4-19,23H2,1-3H3
InChIKeyVEDJDKYKYKMGJH-UHFFFAOYSA-N
MW438.72 g/mol
LogP8.27
Rot. Bonds19

About octadecyl 2,3-dimethylbenzenesulfonate

octadecyl 2,3-dimethylbenzenesulfonate (PubChem CID 57356383) has the molecular formula C26H46O3S and a molecular weight of 438.72 g/mol. Its IUPAC name is octadecyl 2,3-dimethylbenzenesulfonate.

Molecular Properties

Compound Nameoctadecyl 2,3-dimethylbenzenesulfonate
PubChem CID57356383
Molecular FormulaC26H46O3S
Molecular Weight438.72 g/mol
Exact Mass438.32
IUPAC Nameoctadecyl 2,3-dimethylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)c1cccc(C)c1C
InChIInChI=1S/C26H46O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-30(27,28)26-22-20-21-24(2)25(26)3/h20-22H,4-19,23H2,1-3H3
InChIKeyVEDJDKYKYKMGJH-UHFFFAOYSA-N
XLogP8.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.72
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

tridecyl 2-methylbenzenesulfonate
CID 173454644
CID 173257865
CID 173257865
tetracosyl naphthalene-1-sulfonate
CID 158617627
CID 160937661
CID 160937661
sodium;hydride;octyl naphthalene-1-sulfonate
CID 173042835
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742
calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
CID 174802695
dodecyl 3,4-dimethyl-2-propanoylbenzenesulfonate
CID 54067360
heptyl 2-nitrobenzenesulfonate
CID 19702404
decyl 3-methylbenzenesulfonate
CID 174294135

Frequently Asked Questions

What is the IUPAC name of octadecyl 2,3-dimethylbenzenesulfonate?
The IUPAC name of octadecyl 2,3-dimethylbenzenesulfonate (CID 57356383) is octadecyl 2,3-dimethylbenzenesulfonate.
What is the SMILES notation for octadecyl 2,3-dimethylbenzenesulfonate?
The canonical SMILES for octadecyl 2,3-dimethylbenzenesulfonate is CCCCCCCCCCCCCCCCCCOS(=O)(=O)c1cccc(C)c1C.
What is the InChIKey of octadecyl 2,3-dimethylbenzenesulfonate?
The InChIKey is VEDJDKYKYKMGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-30(27,28)26-22-20-21-24(2)25(26)3/h20-22H,4-19,23H2,1-3H3.
What are the key properties of octadecyl 2,3-dimethylbenzenesulfonate?
octadecyl 2,3-dimethylbenzenesulfonate has a molecular weight of 438.72 g/mol, XLogP of 8.27, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2,3-dimethylbenzenesulfonate is sourced from PubChem (CID 57356383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).