sodium 2,2-dichloro-12-(4-methylsulfanylphenyl)dodecanoate

C19H27Cl2NaO2S — CID 23699347

IUPACsodium 2,2-dichloro-12-(4-methylsulfanylphenyl)dodecanoate
SMILESCSc1ccc(CCCCCCCCCCC(Cl)(Cl)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C19H28Cl2O2S.Na/c1-24-17-13-11-16(12-14-17)10-8-6-4-2-3-5-7-9-15-19(20,21)18(22)23;/h11-14H,2-10,15H2,1H3,(H,22,23);/q;+1/p-1
InChIKeyLAOBWENEXAVQBI-UHFFFAOYSA-M
MW413.39 g/mol
LogP2.39
Rot. Bonds13

About sodium 2,2-dichloro-12-(4-methylsulfanylphenyl)dodecanoate

sodium 2,2-dichloro-12-(4-methylsulfanylphenyl)dodecanoate (PubChem CID 23699347) has the molecular formula C19H27Cl2NaO2S and a molecular weight of 413.39 g/mol. Its IUPAC name is sodium 2,2-dichloro-12-(4-methylsulfanylphenyl)dodecanoate.

Molecular Properties

Compound Namesodium 2,2-dichloro-12-(4-methylsulfanylphenyl)dodecanoate
PubChem CID23699347
Molecular FormulaC19H27Cl2NaO2S
Molecular Weight413.39 g/mol
Exact Mass412.10
IUPAC Namesodium 2,2-dichloro-12-(4-methylsulfanylphenyl)dodecanoate
SMILESCSc1ccc(CCCCCCCCCCC(Cl)(Cl)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C19H28Cl2O2S.Na/c1-24-17-13-11-16(12-14-17)10-8-6-4-2-3-5-7-9-15-19(20,21)18(22)23;/h11-14H,2-10,15H2,1H3,(H,22,23);/q;+1/p-1
InChIKeyLAOBWENEXAVQBI-UHFFFAOYSA-M
XLogP2.39
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 52.39
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

(4R,5R)-3,3-dichloro-5-ethyl-4-methyl-5-(4-methylphenyl)sulfanyloxolan-2-one
CID 11726922
2,2-Dichloro-3-phenyl-4-phenylsulfoniumylidenebutanoate
CID 134874336
2,2-Dichloro-12-(4-methylsulfanylphenyl)dodecanoic acid
CID 9930358
Ethyl 3-(4-benzylsulfanylphenyl)-2-chloropropanoate
CID 12615987
Methyl 2-chloro-2-methyl-3-(4-methylsulfanylphenyl)propanoate
CID 21327905
2,2-Dichloro-12-(4-methylsulfonylphenyl)dodecanoic acid
CID 21837926
2,2-Dichloro-12-(4-methylsulfinylphenyl)dodecanoic acid
CID 21837960
Methyl 3-(4-(methylthio)phenyl)propanoate
CID 21914741
3-(4-Methylsulfanylphenyl)propanoate
CID 40429540
Ethyl 2-chloro-3-(4-methylsulfanylphenyl)propanoate
CID 53743589
Ethyl 2-chloro-4-(4-phenylsulfanylphenyl)butanoate
CID 54503856
7-(4-(Methylthio)phenyl)heptanoic acid
CID 59451672

Frequently Asked Questions

What is the IUPAC name of sodium 2,2-dichloro-12-(4-methylsulfanylphenyl)dodecanoate?
The IUPAC name of sodium 2,2-dichloro-12-(4-methylsulfanylphenyl)dodecanoate (CID 23699347) is sodium 2,2-dichloro-12-(4-methylsulfanylphenyl)dodecanoate.
What is the SMILES notation for sodium 2,2-dichloro-12-(4-methylsulfanylphenyl)dodecanoate?
The canonical SMILES for sodium 2,2-dichloro-12-(4-methylsulfanylphenyl)dodecanoate is CSc1ccc(CCCCCCCCCCC(Cl)(Cl)C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2,2-dichloro-12-(4-methylsulfanylphenyl)dodecanoate?
The InChIKey is LAOBWENEXAVQBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H28Cl2O2S.Na/c1-24-17-13-11-16(12-14-17)10-8-6-4-2-3-5-7-9-15-19(20,21)18(22)23;/h11-14H,2-10,15H2,1H3,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 2,2-dichloro-12-(4-methylsulfanylphenyl)dodecanoate?
sodium 2,2-dichloro-12-(4-methylsulfanylphenyl)dodecanoate has a molecular weight of 413.39 g/mol, XLogP of 2.39, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2-dichloro-12-(4-methylsulfanylphenyl)dodecanoate is sourced from PubChem (CID 23699347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).