3-methylpentan-2-ylsulfonyl 3-methylpentane-2-sulfonate

C12H26O5S2 — CID 87941815

IUPAC3-methylpentan-2-ylsulfonyl 3-methylpentane-2-sulfonate
SMILESCCC(C)C(C)S(=O)(=O)OS(=O)(=O)C(C)C(C)CC
InChIInChI=1S/C12H26O5S2/c1-7-9(3)11(5)18(13,14)17-19(15,16)12(6)10(4)8-2/h9-12H,7-8H2,1-6H3
InChIKeyFGKRSXCHJAIKFO-UHFFFAOYSA-N
MW314.47 g/mol
LogP2.53
Rot. Bonds8

About 3-methylpentan-2-ylsulfonyl 3-methylpentane-2-sulfonate

3-methylpentan-2-ylsulfonyl 3-methylpentane-2-sulfonate (PubChem CID 87941815) has the molecular formula C12H26O5S2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 3-methylpentan-2-ylsulfonyl 3-methylpentane-2-sulfonate.

Molecular Properties

Compound Name3-methylpentan-2-ylsulfonyl 3-methylpentane-2-sulfonate
PubChem CID87941815
Molecular FormulaC12H26O5S2
Molecular Weight314.47 g/mol
Exact Mass314.12
IUPAC Name3-methylpentan-2-ylsulfonyl 3-methylpentane-2-sulfonate
SMILESCCC(C)C(C)S(=O)(=O)OS(=O)(=O)C(C)C(C)CC
InChIInChI=1S/C12H26O5S2/c1-7-9(3)11(5)18(13,14)17-19(15,16)12(6)10(4)8-2/h9-12H,7-8H2,1-6H3
InChIKeyFGKRSXCHJAIKFO-UHFFFAOYSA-N
XLogP2.53
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-2-ylsulfonyl 3-methylpentane-2-sulfonate?
The IUPAC name of 3-methylpentan-2-ylsulfonyl 3-methylpentane-2-sulfonate (CID 87941815) is 3-methylpentan-2-ylsulfonyl 3-methylpentane-2-sulfonate.
What is the SMILES notation for 3-methylpentan-2-ylsulfonyl 3-methylpentane-2-sulfonate?
The canonical SMILES for 3-methylpentan-2-ylsulfonyl 3-methylpentane-2-sulfonate is CCC(C)C(C)S(=O)(=O)OS(=O)(=O)C(C)C(C)CC.
What is the InChIKey of 3-methylpentan-2-ylsulfonyl 3-methylpentane-2-sulfonate?
The InChIKey is FGKRSXCHJAIKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O5S2/c1-7-9(3)11(5)18(13,14)17-19(15,16)12(6)10(4)8-2/h9-12H,7-8H2,1-6H3.
What are the key properties of 3-methylpentan-2-ylsulfonyl 3-methylpentane-2-sulfonate?
3-methylpentan-2-ylsulfonyl 3-methylpentane-2-sulfonate has a molecular weight of 314.47 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-2-ylsulfonyl 3-methylpentane-2-sulfonate is sourced from PubChem (CID 87941815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).