1-ethylsulfonylheptane

C9H20O2S — CID 19089519

IUPAC1-ethylsulfonylheptane
SMILESCCCCCCCS(=O)(=O)CC
InChIInChI=1S/C9H20O2S/c1-3-5-6-7-8-9-12(10,11)4-2/h3-9H2,1-2H3
InChIKeyVEAAJZUIVIFOIH-UHFFFAOYSA-N
MW192.32 g/mol
LogP2.39
Rot. Bonds7

About 1-ethylsulfonylheptane

1-ethylsulfonylheptane (PubChem CID 19089519) has the molecular formula C9H20O2S and a molecular weight of 192.32 g/mol. Its IUPAC name is 1-ethylsulfonylheptane.

Molecular Properties

Compound Name1-ethylsulfonylheptane
PubChem CID19089519
Molecular FormulaC9H20O2S
Molecular Weight192.32 g/mol
Exact Mass192.12
IUPAC Name1-ethylsulfonylheptane
SMILESCCCCCCCS(=O)(=O)CC
InChIInChI=1S/C9H20O2S/c1-3-5-6-7-8-9-12(10,11)4-2/h3-9H2,1-2H3
InChIKeyVEAAJZUIVIFOIH-UHFFFAOYSA-N
XLogP2.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-octylsulfonylnonane
CID 19089492
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822
1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693
1,6-bis(ethylsulfonyl)hexane
CID 54565943
1,8-bis(ethylsulfonyl)octane
CID 19033553
1,5-bis(ethylsulfonyl)pentane
CID 5250018
octylsulfonylmethanol
CID 71381698
1-(fluoromethylsulfonyl)octane
CID 177406773
1-(chloromethylsulfonyl)octane
CID 4612846
1-(4-bromobutylsulfonyl)octane
CID 12518319
1-(chloromethylsulfonyl)pentane
CID 87296417
1-methylsulfonylnonane
CID 19089493

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonylheptane?
The IUPAC name of 1-ethylsulfonylheptane (CID 19089519) is 1-ethylsulfonylheptane.
What is the SMILES notation for 1-ethylsulfonylheptane?
The canonical SMILES for 1-ethylsulfonylheptane is CCCCCCCS(=O)(=O)CC.
What is the InChIKey of 1-ethylsulfonylheptane?
The InChIKey is VEAAJZUIVIFOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2S/c1-3-5-6-7-8-9-12(10,11)4-2/h3-9H2,1-2H3.
What are the key properties of 1-ethylsulfonylheptane?
1-ethylsulfonylheptane has a molecular weight of 192.32 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonylheptane is sourced from PubChem (CID 19089519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).