dodecyl phenylmethanesulfonate

C19H32O3S — CID 11772194

IUPACdodecyl phenylmethanesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H32O3S/c1-2-3-4-5-6-7-8-9-10-14-17-22-23(20,21)18-19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3
InChIKeyGJPICBWGIJYLCB-UHFFFAOYSA-N
MW340.53 g/mol
LogP5.45
Rot. Bonds14

About dodecyl phenylmethanesulfonate

dodecyl phenylmethanesulfonate (PubChem CID 11772194) has the molecular formula C19H32O3S and a molecular weight of 340.53 g/mol. Its IUPAC name is dodecyl phenylmethanesulfonate.

Molecular Properties

Compound Namedodecyl phenylmethanesulfonate
PubChem CID11772194
Molecular FormulaC19H32O3S
Molecular Weight340.53 g/mol
Exact Mass340.21
IUPAC Namedodecyl phenylmethanesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H32O3S/c1-2-3-4-5-6-7-8-9-10-14-17-22-23(20,21)18-19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3
InChIKeyGJPICBWGIJYLCB-UHFFFAOYSA-N
XLogP5.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.53
LogP ≤ 55.45
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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Frequently Asked Questions

What is the IUPAC name of dodecyl phenylmethanesulfonate?
The IUPAC name of dodecyl phenylmethanesulfonate (CID 11772194) is dodecyl phenylmethanesulfonate.
What is the SMILES notation for dodecyl phenylmethanesulfonate?
The canonical SMILES for dodecyl phenylmethanesulfonate is CCCCCCCCCCCCOS(=O)(=O)Cc1ccccc1.
What is the InChIKey of dodecyl phenylmethanesulfonate?
The InChIKey is GJPICBWGIJYLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3S/c1-2-3-4-5-6-7-8-9-10-14-17-22-23(20,21)18-19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3.
What are the key properties of dodecyl phenylmethanesulfonate?
dodecyl phenylmethanesulfonate has a molecular weight of 340.53 g/mol, XLogP of 5.45, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl phenylmethanesulfonate is sourced from PubChem (CID 11772194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).