methyl 12-(benzenesulfonyl)-12-chlorododecanoate

C19H29ClO4S — CID 15647919

IUPACmethyl 12-(benzenesulfonyl)-12-chlorododecanoate
SMILESCOC(=O)CCCCCCCCCCC(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H29ClO4S/c1-24-19(21)16-12-7-5-3-2-4-6-11-15-18(20)25(22,23)17-13-9-8-10-14-17/h8-10,13-14,18H,2-7,11-12,15-16H2,1H3
InChIKeyHCYAIKXROHAEQM-UHFFFAOYSA-N
MW388.96 g/mol
LogP5.10
Rot. Bonds13

About methyl 12-(benzenesulfonyl)-12-chlorododecanoate

methyl 12-(benzenesulfonyl)-12-chlorododecanoate (PubChem CID 15647919) has the molecular formula C19H29ClO4S and a molecular weight of 388.96 g/mol. Its IUPAC name is methyl 12-(benzenesulfonyl)-12-chlorododecanoate.

Molecular Properties

Compound Namemethyl 12-(benzenesulfonyl)-12-chlorododecanoate
PubChem CID15647919
Molecular FormulaC19H29ClO4S
Molecular Weight388.96 g/mol
Exact Mass388.15
IUPAC Namemethyl 12-(benzenesulfonyl)-12-chlorododecanoate
SMILESCOC(=O)CCCCCCCCCCC(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H29ClO4S/c1-24-19(21)16-12-7-5-3-2-4-6-11-15-18(20)25(22,23)17-13-9-8-10-14-17/h8-10,13-14,18H,2-7,11-12,15-16H2,1H3
InChIKeyHCYAIKXROHAEQM-UHFFFAOYSA-N
XLogP5.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.96
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 12-(benzenesulfonyl)-12-chlorododecanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 12-(benzenesulfonyl)-12-chlorododecanoate?
The IUPAC name of methyl 12-(benzenesulfonyl)-12-chlorododecanoate (CID 15647919) is methyl 12-(benzenesulfonyl)-12-chlorododecanoate.
What is the SMILES notation for methyl 12-(benzenesulfonyl)-12-chlorododecanoate?
The canonical SMILES for methyl 12-(benzenesulfonyl)-12-chlorododecanoate is COC(=O)CCCCCCCCCCC(Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 12-(benzenesulfonyl)-12-chlorododecanoate?
The InChIKey is HCYAIKXROHAEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClO4S/c1-24-19(21)16-12-7-5-3-2-4-6-11-15-18(20)25(22,23)17-13-9-8-10-14-17/h8-10,13-14,18H,2-7,11-12,15-16H2,1H3.
What are the key properties of methyl 12-(benzenesulfonyl)-12-chlorododecanoate?
methyl 12-(benzenesulfonyl)-12-chlorododecanoate has a molecular weight of 388.96 g/mol, XLogP of 5.10, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-(benzenesulfonyl)-12-chlorododecanoate is sourced from PubChem (CID 15647919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).