1-(2-tert-butylsulfonylethyl)-3-chlorocycloheptane

C13H25ClO2S — CID 106732503

IUPAC1-(2-tert-butylsulfonylethyl)-3-chlorocycloheptane
SMILESCC(C)(C)S(=O)(=O)CCC1CCCCC(Cl)C1
InChIInChI=1S/C13H25ClO2S/c1-13(2,3)17(15,16)9-8-11-6-4-5-7-12(14)10-11/h11-12H,4-10H2,1-3H3
InChIKeyCVJULERTYWMTTL-UHFFFAOYSA-N
MW280.86 g/mol
LogP3.78
Rot. Bonds3

About 1-(2-tert-butylsulfonylethyl)-3-chlorocycloheptane

1-(2-tert-butylsulfonylethyl)-3-chlorocycloheptane (PubChem CID 106732503) has the molecular formula C13H25ClO2S and a molecular weight of 280.86 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-3-chlorocycloheptane.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-3-chlorocycloheptane
PubChem CID106732503
Molecular FormulaC13H25ClO2S
Molecular Weight280.86 g/mol
Exact Mass280.13
IUPAC Name1-(2-tert-butylsulfonylethyl)-3-chlorocycloheptane
SMILESCC(C)(C)S(=O)(=O)CCC1CCCCC(Cl)C1
InChIInChI=1S/C13H25ClO2S/c1-13(2,3)17(15,16)9-8-11-6-4-5-7-12(14)10-11/h11-12H,4-10H2,1-3H3
InChIKeyCVJULERTYWMTTL-UHFFFAOYSA-N
XLogP3.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.86
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-(2-Chloroethylsulfonyl)-8-methylpentadecane
CID 134517328
7-(2-Chloroethylsulfonyl)-7-methyltetradecane
CID 134517451
4-(2-Chloroethylsulfonyl)-4-methyldecane
CID 134517578
Cesium 7-(3-chloropropylsulfonyl)-10,14-dimethylpentadecane-2-thiolate
CID 170714908
19-[5-(3-Chloropropylsulfonyl)-8,12-dimethyltridecyl]heptatriacontane
CID 177291644
3-(1-Chloro-2-ethylbutyl)thiolane 1,1-dioxide
CID 61632776
3-[Chloro(cyclohexyl)methyl]thiolane 1,1-dioxide
CID 61632821
3-(1-Chloroheptyl)thiolane 1,1-dioxide
CID 61632822
3-(1-Chloro-3-methylbutyl)thiolane 1,1-dioxide
CID 61633203
3-(1-Chloropentyl)thiolane 1,1-dioxide
CID 61633204
3-(1-Chlorohexyl)thiolane 1,1-dioxide
CID 61633249
3-(1-Chlorooctyl)thiolane 1,1-dioxide
CID 61633253

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-chlorocycloheptane?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-chlorocycloheptane (CID 106732503) is 1-(2-tert-butylsulfonylethyl)-3-chlorocycloheptane.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-3-chlorocycloheptane?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-3-chlorocycloheptane is CC(C)(C)S(=O)(=O)CCC1CCCCC(Cl)C1.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-3-chlorocycloheptane?
The InChIKey is CVJULERTYWMTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClO2S/c1-13(2,3)17(15,16)9-8-11-6-4-5-7-12(14)10-11/h11-12H,4-10H2,1-3H3.
What are the key properties of 1-(2-tert-butylsulfonylethyl)-3-chlorocycloheptane?
1-(2-tert-butylsulfonylethyl)-3-chlorocycloheptane has a molecular weight of 280.86 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-3-chlorocycloheptane is sourced from PubChem (CID 106732503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).