19-[5-(3-chloropropylsulfonyl)-8,12-dimethyltridecyl]heptatriacontane

C55H111ClO2S — CID 177291644

IUPAC19-[5-(3-chloropropylsulfonyl)-8,12-dimethyltridecyl]heptatriacontane
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCC(CCC(C)CCCC(C)C)S(=O)(=O)CCCCl
InChIInChI=1S/C55H111ClO2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-54(45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)46-38-39-47-55(59(57,58)51-41-50-56)49-48-53(5)43-40-42-52(3)4/h52-55H,6-51H2,1-5H3
InChIKeyMOKGQVQYLDYMGW-UHFFFAOYSA-N
MW872.01 g/mol
LogP20.12
Rot. Bonds50

About 19-[5-(3-chloropropylsulfonyl)-8,12-dimethyltridecyl]heptatriacontane

19-[5-(3-chloropropylsulfonyl)-8,12-dimethyltridecyl]heptatriacontane (PubChem CID 177291644) has the molecular formula C55H111ClO2S and a molecular weight of 872.01 g/mol. Its IUPAC name is 19-[5-(3-chloropropylsulfonyl)-8,12-dimethyltridecyl]heptatriacontane.

Molecular Properties

Compound Name19-[5-(3-chloropropylsulfonyl)-8,12-dimethyltridecyl]heptatriacontane
PubChem CID177291644
Molecular FormulaC55H111ClO2S
Molecular Weight872.01 g/mol
Exact Mass870.80
IUPAC Name19-[5-(3-chloropropylsulfonyl)-8,12-dimethyltridecyl]heptatriacontane
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCC(CCC(C)CCCC(C)C)S(=O)(=O)CCCCl
InChIInChI=1S/C55H111ClO2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-54(45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)46-38-39-47-55(59(57,58)51-41-50-56)49-48-53(5)43-40-42-52(3)4/h52-55H,6-51H2,1-5H3
InChIKeyMOKGQVQYLDYMGW-UHFFFAOYSA-N
XLogP20.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds50
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.01
LogP ≤ 520.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 19-[5-(3-chloropropylsulfonyl)-8,12-dimethyltridecyl]heptatriacontane?
The IUPAC name of 19-[5-(3-chloropropylsulfonyl)-8,12-dimethyltridecyl]heptatriacontane (CID 177291644) is 19-[5-(3-chloropropylsulfonyl)-8,12-dimethyltridecyl]heptatriacontane.
What is the SMILES notation for 19-[5-(3-chloropropylsulfonyl)-8,12-dimethyltridecyl]heptatriacontane?
The canonical SMILES for 19-[5-(3-chloropropylsulfonyl)-8,12-dimethyltridecyl]heptatriacontane is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCC(CCC(C)CCCC(C)C)S(=O)(=O)CCCCl.
What is the InChIKey of 19-[5-(3-chloropropylsulfonyl)-8,12-dimethyltridecyl]heptatriacontane?
The InChIKey is MOKGQVQYLDYMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H111ClO2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-54(45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)46-38-39-47-55(59(57,58)51-41-50-56)49-48-53(5)43-40-42-52(3)4/h52-55H,6-51H2,1-5H3.
What are the key properties of 19-[5-(3-chloropropylsulfonyl)-8,12-dimethyltridecyl]heptatriacontane?
19-[5-(3-chloropropylsulfonyl)-8,12-dimethyltridecyl]heptatriacontane has a molecular weight of 872.01 g/mol, XLogP of 20.12, 50 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[5-(3-chloropropylsulfonyl)-8,12-dimethyltridecyl]heptatriacontane is sourced from PubChem (CID 177291644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).