3-ethyl-1-(3-ethylheptylsulfonyl)heptane

C18H38O2S — CID 57030599

IUPAC3-ethyl-1-(3-ethylheptylsulfonyl)heptane
SMILESCCCCC(CC)CCS(=O)(=O)CCC(CC)CCCC
InChIInChI=1S/C18H38O2S/c1-5-9-11-17(7-3)13-15-21(19,20)16-14-18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3
InChIKeyQPMUOOPISPITFR-UHFFFAOYSA-N
MW318.57 g/mol
LogP5.61
Rot. Bonds14

About 3-ethyl-1-(3-ethylheptylsulfonyl)heptane

3-ethyl-1-(3-ethylheptylsulfonyl)heptane (PubChem CID 57030599) has the molecular formula C18H38O2S and a molecular weight of 318.57 g/mol. Its IUPAC name is 3-ethyl-1-(3-ethylheptylsulfonyl)heptane.

Molecular Properties

Compound Name3-ethyl-1-(3-ethylheptylsulfonyl)heptane
PubChem CID57030599
Molecular FormulaC18H38O2S
Molecular Weight318.57 g/mol
Exact Mass318.26
IUPAC Name3-ethyl-1-(3-ethylheptylsulfonyl)heptane
SMILESCCCCC(CC)CCS(=O)(=O)CCC(CC)CCCC
InChIInChI=1S/C18H38O2S/c1-5-9-11-17(7-3)13-15-21(19,20)16-14-18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3
InChIKeyQPMUOOPISPITFR-UHFFFAOYSA-N
XLogP5.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.57
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-ethylheptylsulfonyl)heptane?
The IUPAC name of 3-ethyl-1-(3-ethylheptylsulfonyl)heptane (CID 57030599) is 3-ethyl-1-(3-ethylheptylsulfonyl)heptane.
What is the SMILES notation for 3-ethyl-1-(3-ethylheptylsulfonyl)heptane?
The canonical SMILES for 3-ethyl-1-(3-ethylheptylsulfonyl)heptane is CCCCC(CC)CCS(=O)(=O)CCC(CC)CCCC.
What is the InChIKey of 3-ethyl-1-(3-ethylheptylsulfonyl)heptane?
The InChIKey is QPMUOOPISPITFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O2S/c1-5-9-11-17(7-3)13-15-21(19,20)16-14-18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3.
What are the key properties of 3-ethyl-1-(3-ethylheptylsulfonyl)heptane?
3-ethyl-1-(3-ethylheptylsulfonyl)heptane has a molecular weight of 318.57 g/mol, XLogP of 5.61, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-ethylheptylsulfonyl)heptane is sourced from PubChem (CID 57030599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).