2,2-bis(ethylsulfonyl)-3-methylbutane

C9H20O4S2 — CID 87259989

IUPAC2,2-bis(ethylsulfonyl)-3-methylbutane
SMILESCCS(=O)(=O)C(C)(C(C)C)S(=O)(=O)CC
InChIInChI=1S/C9H20O4S2/c1-6-14(10,11)9(5,8(3)4)15(12,13)7-2/h8H,6-7H2,1-5H3
InChIKeySGJKXBNYFMHIFE-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.23
Rot. Bonds5

About 2,2-bis(ethylsulfonyl)-3-methylbutane

2,2-bis(ethylsulfonyl)-3-methylbutane (PubChem CID 87259989) has the molecular formula C9H20O4S2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2,2-bis(ethylsulfonyl)-3-methylbutane.

Molecular Properties

Compound Name2,2-bis(ethylsulfonyl)-3-methylbutane
PubChem CID87259989
Molecular FormulaC9H20O4S2
Molecular Weight256.39 g/mol
Exact Mass256.08
IUPAC Name2,2-bis(ethylsulfonyl)-3-methylbutane
SMILESCCS(=O)(=O)C(C)(C(C)C)S(=O)(=O)CC
InChIInChI=1S/C9H20O4S2/c1-6-14(10,11)9(5,8(3)4)15(12,13)7-2/h8H,6-7H2,1-5H3
InChIKeySGJKXBNYFMHIFE-UHFFFAOYSA-N
XLogP1.23
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(ethylsulfonyl)-3-methylbutane?
The IUPAC name of 2,2-bis(ethylsulfonyl)-3-methylbutane (CID 87259989) is 2,2-bis(ethylsulfonyl)-3-methylbutane.
What is the SMILES notation for 2,2-bis(ethylsulfonyl)-3-methylbutane?
The canonical SMILES for 2,2-bis(ethylsulfonyl)-3-methylbutane is CCS(=O)(=O)C(C)(C(C)C)S(=O)(=O)CC.
What is the InChIKey of 2,2-bis(ethylsulfonyl)-3-methylbutane?
The InChIKey is SGJKXBNYFMHIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S2/c1-6-14(10,11)9(5,8(3)4)15(12,13)7-2/h8H,6-7H2,1-5H3.
What are the key properties of 2,2-bis(ethylsulfonyl)-3-methylbutane?
2,2-bis(ethylsulfonyl)-3-methylbutane has a molecular weight of 256.39 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(ethylsulfonyl)-3-methylbutane is sourced from PubChem (CID 87259989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).