3-(2-ethylhexylsulfonylmethyl)heptane

C16H34O2S — CID 12810383

IUPAC3-(2-ethylhexylsulfonylmethyl)heptane
SMILESCCCCC(CC)CS(=O)(=O)CC(CC)CCCC
InChIInChI=1S/C16H34O2S/c1-5-9-11-15(7-3)13-19(17,18)14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3
InChIKeyUYFSHCPNEUNEMG-UHFFFAOYSA-N
MW290.51 g/mol
LogP4.83
Rot. Bonds12

About 3-(2-ethylhexylsulfonylmethyl)heptane

3-(2-ethylhexylsulfonylmethyl)heptane (PubChem CID 12810383) has the molecular formula C16H34O2S and a molecular weight of 290.51 g/mol. Its IUPAC name is 3-(2-ethylhexylsulfonylmethyl)heptane.

Molecular Properties

Compound Name3-(2-ethylhexylsulfonylmethyl)heptane
PubChem CID12810383
Molecular FormulaC16H34O2S
Molecular Weight290.51 g/mol
Exact Mass290.23
IUPAC Name3-(2-ethylhexylsulfonylmethyl)heptane
SMILESCCCCC(CC)CS(=O)(=O)CC(CC)CCCC
InChIInChI=1S/C16H34O2S/c1-5-9-11-15(7-3)13-19(17,18)14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3
InChIKeyUYFSHCPNEUNEMG-UHFFFAOYSA-N
XLogP4.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.51
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexylsulfonylmethyl)heptane?
The IUPAC name of 3-(2-ethylhexylsulfonylmethyl)heptane (CID 12810383) is 3-(2-ethylhexylsulfonylmethyl)heptane.
What is the SMILES notation for 3-(2-ethylhexylsulfonylmethyl)heptane?
The canonical SMILES for 3-(2-ethylhexylsulfonylmethyl)heptane is CCCCC(CC)CS(=O)(=O)CC(CC)CCCC.
What is the InChIKey of 3-(2-ethylhexylsulfonylmethyl)heptane?
The InChIKey is UYFSHCPNEUNEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2S/c1-5-9-11-15(7-3)13-19(17,18)14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3.
What are the key properties of 3-(2-ethylhexylsulfonylmethyl)heptane?
3-(2-ethylhexylsulfonylmethyl)heptane has a molecular weight of 290.51 g/mol, XLogP of 4.83, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexylsulfonylmethyl)heptane is sourced from PubChem (CID 12810383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).