(2,4,4-trimethyl-3-methylsulfonyloxypentyl) methanesulfonate

C10H22O6S2 — CID 87520912

IUPAC(2,4,4-trimethyl-3-methylsulfonyloxypentyl) methanesulfonate
SMILESCC(COS(C)(=O)=O)C(OS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C10H22O6S2/c1-8(7-15-17(5,11)12)9(10(2,3)4)16-18(6,13)14/h8-9H,7H2,1-6H3
InChIKeyHEOXOBMFNANFMD-UHFFFAOYSA-N
MW302.41 g/mol
LogP0.99
Rot. Bonds6

About (2,4,4-trimethyl-3-methylsulfonyloxypentyl) methanesulfonate

(2,4,4-trimethyl-3-methylsulfonyloxypentyl) methanesulfonate (PubChem CID 87520912) has the molecular formula C10H22O6S2 and a molecular weight of 302.41 g/mol. Its IUPAC name is (2,4,4-trimethyl-3-methylsulfonyloxypentyl) methanesulfonate.

Molecular Properties

Compound Name(2,4,4-trimethyl-3-methylsulfonyloxypentyl) methanesulfonate
PubChem CID87520912
Molecular FormulaC10H22O6S2
Molecular Weight302.41 g/mol
Exact Mass302.09
IUPAC Name(2,4,4-trimethyl-3-methylsulfonyloxypentyl) methanesulfonate
SMILESCC(COS(C)(=O)=O)C(OS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C10H22O6S2/c1-8(7-15-17(5,11)12)9(10(2,3)4)16-18(6,13)14/h8-9H,7H2,1-6H3
InChIKeyHEOXOBMFNANFMD-UHFFFAOYSA-N
XLogP0.99
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,4-trimethyl-3-methylsulfonyloxypentyl) methanesulfonate?
The IUPAC name of (2,4,4-trimethyl-3-methylsulfonyloxypentyl) methanesulfonate (CID 87520912) is (2,4,4-trimethyl-3-methylsulfonyloxypentyl) methanesulfonate.
What is the SMILES notation for (2,4,4-trimethyl-3-methylsulfonyloxypentyl) methanesulfonate?
The canonical SMILES for (2,4,4-trimethyl-3-methylsulfonyloxypentyl) methanesulfonate is CC(COS(C)(=O)=O)C(OS(C)(=O)=O)C(C)(C)C.
What is the InChIKey of (2,4,4-trimethyl-3-methylsulfonyloxypentyl) methanesulfonate?
The InChIKey is HEOXOBMFNANFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O6S2/c1-8(7-15-17(5,11)12)9(10(2,3)4)16-18(6,13)14/h8-9H,7H2,1-6H3.
What are the key properties of (2,4,4-trimethyl-3-methylsulfonyloxypentyl) methanesulfonate?
(2,4,4-trimethyl-3-methylsulfonyloxypentyl) methanesulfonate has a molecular weight of 302.41 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,4-trimethyl-3-methylsulfonyloxypentyl) methanesulfonate is sourced from PubChem (CID 87520912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).