2-(10-methylundecanoyloxy)ethanesulfonic acid

C14H28O5S — CID 160680621

IUPAC2-(10-methylundecanoyloxy)ethanesulfonic acid
SMILESCC(C)CCCCCCCCC(=O)OCCS(=O)(=O)O
InChIInChI=1S/C14H28O5S/c1-13(2)9-7-5-3-4-6-8-10-14(15)19-11-12-20(16,17)18/h13H,3-12H2,1-2H3,(H,16,17,18)
InChIKeyKOAVEWMBARWAOB-UHFFFAOYSA-N
MW308.44 g/mol
LogP3.19
Rot. Bonds12

About 2-(10-methylundecanoyloxy)ethanesulfonic acid

2-(10-methylundecanoyloxy)ethanesulfonic acid (PubChem CID 160680621) has the molecular formula C14H28O5S and a molecular weight of 308.44 g/mol. Its IUPAC name is 2-(10-methylundecanoyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name2-(10-methylundecanoyloxy)ethanesulfonic acid
PubChem CID160680621
Molecular FormulaC14H28O5S
Molecular Weight308.44 g/mol
Exact Mass308.17
IUPAC Name2-(10-methylundecanoyloxy)ethanesulfonic acid
SMILESCC(C)CCCCCCCCC(=O)OCCS(=O)(=O)O
InChIInChI=1S/C14H28O5S/c1-13(2)9-7-5-3-4-6-8-10-14(15)19-11-12-20(16,17)18/h13H,3-12H2,1-2H3,(H,16,17,18)
InChIKeyKOAVEWMBARWAOB-UHFFFAOYSA-N
XLogP3.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(10-methylundecanoyloxy)ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(18-methylnonadecyl) dodecanedioate
CID 57370184
bis(15-methylhexadecyl) nonanedioate
CID 121388169

Frequently Asked Questions

What is the IUPAC name of 2-(10-methylundecanoyloxy)ethanesulfonic acid?
The IUPAC name of 2-(10-methylundecanoyloxy)ethanesulfonic acid (CID 160680621) is 2-(10-methylundecanoyloxy)ethanesulfonic acid.
What is the SMILES notation for 2-(10-methylundecanoyloxy)ethanesulfonic acid?
The canonical SMILES for 2-(10-methylundecanoyloxy)ethanesulfonic acid is CC(C)CCCCCCCCC(=O)OCCS(=O)(=O)O.
What is the InChIKey of 2-(10-methylundecanoyloxy)ethanesulfonic acid?
The InChIKey is KOAVEWMBARWAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O5S/c1-13(2)9-7-5-3-4-6-8-10-14(15)19-11-12-20(16,17)18/h13H,3-12H2,1-2H3,(H,16,17,18).
What are the key properties of 2-(10-methylundecanoyloxy)ethanesulfonic acid?
2-(10-methylundecanoyloxy)ethanesulfonic acid has a molecular weight of 308.44 g/mol, XLogP of 3.19, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-methylundecanoyloxy)ethanesulfonic acid is sourced from PubChem (CID 160680621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).