5-chloro-1-ethylsulfonyl-4-methylhexane

C9H19ClO2S — CID 65095780

IUPAC5-chloro-1-ethylsulfonyl-4-methylhexane
SMILESCCS(=O)(=O)CCCC(C)C(C)Cl
InChIInChI=1S/C9H19ClO2S/c1-4-13(11,12)7-5-6-8(2)9(3)10/h8-9H,4-7H2,1-3H3
InChIKeyPAQDUDNXIIVNAQ-UHFFFAOYSA-N
MW226.77 g/mol
LogP2.46
Rot. Bonds6

About 5-chloro-1-ethylsulfonyl-4-methylhexane

5-chloro-1-ethylsulfonyl-4-methylhexane (PubChem CID 65095780) has the molecular formula C9H19ClO2S and a molecular weight of 226.77 g/mol. Its IUPAC name is 5-chloro-1-ethylsulfonyl-4-methylhexane.

Molecular Properties

Compound Name5-chloro-1-ethylsulfonyl-4-methylhexane
PubChem CID65095780
Molecular FormulaC9H19ClO2S
Molecular Weight226.77 g/mol
Exact Mass226.08
IUPAC Name5-chloro-1-ethylsulfonyl-4-methylhexane
SMILESCCS(=O)(=O)CCCC(C)C(C)Cl
InChIInChI=1S/C9H19ClO2S/c1-4-13(11,12)7-5-6-8(2)9(3)10/h8-9H,4-7H2,1-3H3
InChIKeyPAQDUDNXIIVNAQ-UHFFFAOYSA-N
XLogP2.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.77
LogP ≤ 52.46
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

4-chloro-3-methyl-1-propylsulfonylpentane
CID 106729085
N-tert-butyl-6-ethylsulfonyl-2,3-dimethylhexan-1-amine
CID 81015107
1-ethylsulfonyl-5-methyloctan-4-amine
CID 115865333
3-(1-chloroethyl)-1-ethylsulfonyl-4-methylpentane
CID 62915706
7-ethylsulfonyl-4-methylheptan-3-one
CID 65097723
1-chloro-7-ethylsulfonylheptan-4-ol
CID 66047552
1-bromo-2-(bromomethyl)-5-ethylsulfonylpentane
CID 79453948
1,6-bis(ethylsulfonyl)hexane
CID 54565943
1,8-bis(ethylsulfonyl)octane
CID 19033553
1,5-bis(ethylsulfonyl)pentane
CID 5250018
5-ethylsulfonyl-2-propan-2-ylpentanoic acid
CID 65098306
2-ethoxy-6-ethylsulfonylhexan-3-ol
CID 65095543

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-ethylsulfonyl-4-methylhexane?
The IUPAC name of 5-chloro-1-ethylsulfonyl-4-methylhexane (CID 65095780) is 5-chloro-1-ethylsulfonyl-4-methylhexane.
What is the SMILES notation for 5-chloro-1-ethylsulfonyl-4-methylhexane?
The canonical SMILES for 5-chloro-1-ethylsulfonyl-4-methylhexane is CCS(=O)(=O)CCCC(C)C(C)Cl.
What is the InChIKey of 5-chloro-1-ethylsulfonyl-4-methylhexane?
The InChIKey is PAQDUDNXIIVNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO2S/c1-4-13(11,12)7-5-6-8(2)9(3)10/h8-9H,4-7H2,1-3H3.
What are the key properties of 5-chloro-1-ethylsulfonyl-4-methylhexane?
5-chloro-1-ethylsulfonyl-4-methylhexane has a molecular weight of 226.77 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-ethylsulfonyl-4-methylhexane is sourced from PubChem (CID 65095780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).