methyl 11-chloro-10-phenylsulfanylundecanoate

C18H27ClO2S — CID 164678784

IUPACmethyl 11-chloro-10-phenylsulfanylundecanoate
SMILESCOC(=O)CCCCCCCCC(CCl)Sc1ccccc1
InChIInChI=1S/C18H27ClO2S/c1-21-18(20)14-10-5-3-2-4-7-13-17(15-19)22-16-11-8-6-9-12-16/h6,8-9,11-12,17H,2-5,7,10,13-15H2,1H3
InChIKeySWBQMDSDJSHHAN-UHFFFAOYSA-N
MW342.93 g/mol
LogP5.68
Rot. Bonds12

About methyl 11-chloro-10-phenylsulfanylundecanoate

methyl 11-chloro-10-phenylsulfanylundecanoate (PubChem CID 164678784) has the molecular formula C18H27ClO2S and a molecular weight of 342.93 g/mol. Its IUPAC name is methyl 11-chloro-10-phenylsulfanylundecanoate.

Molecular Properties

Compound Namemethyl 11-chloro-10-phenylsulfanylundecanoate
PubChem CID164678784
Molecular FormulaC18H27ClO2S
Molecular Weight342.93 g/mol
Exact Mass342.14
IUPAC Namemethyl 11-chloro-10-phenylsulfanylundecanoate
SMILESCOC(=O)CCCCCCCCC(CCl)Sc1ccccc1
InChIInChI=1S/C18H27ClO2S/c1-21-18(20)14-10-5-3-2-4-7-13-17(15-19)22-16-11-8-6-9-12-16/h6,8-9,11-12,17H,2-5,7,10,13-15H2,1H3
InChIKeySWBQMDSDJSHHAN-UHFFFAOYSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.93
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-(Phenylthio)undecanoic acid
CID 4109674
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
Methyl 6-(benzenesulfonyl)-6-chlorohexanoate
CID 15647913
Methyl 12-(benzenesulfonyl)-12-chlorododecanoate
CID 15647919
2-Phenylsulfanyldecanoic acid
CID 12475805
Methyl 6-phenylsulfanylhexanoate
CID 13839703
2-(4-Fluoro-phenylsulfanyl)octanoic acid ethyl ester
CID 53829634
Ethyl 8-(4-fluorophenyl)sulfanyloctanoate
CID 54293638
Ethyl 2-(2-fluorophenyl)sulfanyloctanoate
CID 70114484
Methyl 3-(4-fluorophenyl)sulfanyldecanoate
CID 132247332
Methyl 7-(4-fluorophenyl)sulfanylheptanoate
CID 135366245
Methyl 8-(benzenesulfonyl)-8-chlorooctanoate
CID 15647916

Frequently Asked Questions

What is the IUPAC name of methyl 11-chloro-10-phenylsulfanylundecanoate?
The IUPAC name of methyl 11-chloro-10-phenylsulfanylundecanoate (CID 164678784) is methyl 11-chloro-10-phenylsulfanylundecanoate.
What is the SMILES notation for methyl 11-chloro-10-phenylsulfanylundecanoate?
The canonical SMILES for methyl 11-chloro-10-phenylsulfanylundecanoate is COC(=O)CCCCCCCCC(CCl)Sc1ccccc1.
What is the InChIKey of methyl 11-chloro-10-phenylsulfanylundecanoate?
The InChIKey is SWBQMDSDJSHHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClO2S/c1-21-18(20)14-10-5-3-2-4-7-13-17(15-19)22-16-11-8-6-9-12-16/h6,8-9,11-12,17H,2-5,7,10,13-15H2,1H3.
What are the key properties of methyl 11-chloro-10-phenylsulfanylundecanoate?
methyl 11-chloro-10-phenylsulfanylundecanoate has a molecular weight of 342.93 g/mol, XLogP of 5.68, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-chloro-10-phenylsulfanylundecanoate is sourced from PubChem (CID 164678784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).