cesium 7-(3-chloropropylsulfonyl)-10,14-dimethylpentadecane-2-thiolate

C20H40ClCsO2S2 — CID 170714908

IUPACcesium 7-(3-chloropropylsulfonyl)-10,14-dimethylpentadecane-2-thiolate
SMILESCC(C)CCCC(C)CCC(CCCCC(C)[S-])S(=O)(=O)CCCCl.[Cs+]
InChIInChI=1S/C20H41ClO2S2.Cs/c1-17(2)9-7-10-18(3)13-14-20(12-6-5-11-19(4)24)25(22,23)16-8-15-21;/h17-20,24H,5-16H2,1-4H3;/q;+1/p-1
InChIKeyPBKIKOYLWBSBNR-UHFFFAOYSA-M
MW545.03 g/mol
LogP3.14
Rot. Bonds16

About cesium 7-(3-chloropropylsulfonyl)-10,14-dimethylpentadecane-2-thiolate

cesium 7-(3-chloropropylsulfonyl)-10,14-dimethylpentadecane-2-thiolate (PubChem CID 170714908) has the molecular formula C20H40ClCsO2S2 and a molecular weight of 545.03 g/mol. Its IUPAC name is cesium 7-(3-chloropropylsulfonyl)-10,14-dimethylpentadecane-2-thiolate.

Molecular Properties

Compound Namecesium 7-(3-chloropropylsulfonyl)-10,14-dimethylpentadecane-2-thiolate
PubChem CID170714908
Molecular FormulaC20H40ClCsO2S2
Molecular Weight545.03 g/mol
Exact Mass544.12
IUPAC Namecesium 7-(3-chloropropylsulfonyl)-10,14-dimethylpentadecane-2-thiolate
SMILESCC(C)CCCC(C)CCC(CCCCC(C)[S-])S(=O)(=O)CCCCl.[Cs+]
InChIInChI=1S/C20H41ClO2S2.Cs/c1-17(2)9-7-10-18(3)13-14-20(12-6-5-11-19(4)24)25(22,23)16-8-15-21;/h17-20,24H,5-16H2,1-4H3;/q;+1/p-1
InChIKeyPBKIKOYLWBSBNR-UHFFFAOYSA-M
XLogP3.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.03
LogP ≤ 53.14
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'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cesium 7-(3-chloropropylsulfonyl)-10,14-dimethylpentadecane-2-thiolate?
The IUPAC name of cesium 7-(3-chloropropylsulfonyl)-10,14-dimethylpentadecane-2-thiolate (CID 170714908) is cesium 7-(3-chloropropylsulfonyl)-10,14-dimethylpentadecane-2-thiolate.
What is the SMILES notation for cesium 7-(3-chloropropylsulfonyl)-10,14-dimethylpentadecane-2-thiolate?
The canonical SMILES for cesium 7-(3-chloropropylsulfonyl)-10,14-dimethylpentadecane-2-thiolate is CC(C)CCCC(C)CCC(CCCCC(C)[S-])S(=O)(=O)CCCCl.[Cs+].
What is the InChIKey of cesium 7-(3-chloropropylsulfonyl)-10,14-dimethylpentadecane-2-thiolate?
The InChIKey is PBKIKOYLWBSBNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H41ClO2S2.Cs/c1-17(2)9-7-10-18(3)13-14-20(12-6-5-11-19(4)24)25(22,23)16-8-15-21;/h17-20,24H,5-16H2,1-4H3;/q;+1/p-1.
What are the key properties of cesium 7-(3-chloropropylsulfonyl)-10,14-dimethylpentadecane-2-thiolate?
cesium 7-(3-chloropropylsulfonyl)-10,14-dimethylpentadecane-2-thiolate has a molecular weight of 545.03 g/mol, XLogP of 3.14, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 7-(3-chloropropylsulfonyl)-10,14-dimethylpentadecane-2-thiolate is sourced from PubChem (CID 170714908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).