bis(4-methylpentan-2-yl) methanedisulfonate

C13H28O6S2 — CID 89483101

IUPACbis(4-methylpentan-2-yl) methanedisulfonate
SMILESCC(C)CC(C)OS(=O)(=O)CS(=O)(=O)OC(C)CC(C)C
InChIInChI=1S/C13H28O6S2/c1-10(2)7-12(5)18-20(14,15)9-21(16,17)19-13(6)8-11(3)4/h10-13H,7-9H2,1-6H3
InChIKeyVKQOLJSFHDBKBC-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.51
Rot. Bonds10

About bis(4-methylpentan-2-yl) methanedisulfonate

bis(4-methylpentan-2-yl) methanedisulfonate (PubChem CID 89483101) has the molecular formula C13H28O6S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is bis(4-methylpentan-2-yl) methanedisulfonate.

Molecular Properties

Compound Namebis(4-methylpentan-2-yl) methanedisulfonate
PubChem CID89483101
Molecular FormulaC13H28O6S2
Molecular Weight344.50 g/mol
Exact Mass344.13
IUPAC Namebis(4-methylpentan-2-yl) methanedisulfonate
SMILESCC(C)CC(C)OS(=O)(=O)CS(=O)(=O)OC(C)CC(C)C
InChIInChI=1S/C13H28O6S2/c1-10(2)7-12(5)18-20(14,15)9-21(16,17)19-13(6)8-11(3)4/h10-13H,7-9H2,1-6H3
InChIKeyVKQOLJSFHDBKBC-UHFFFAOYSA-N
XLogP2.51
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.51
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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Related Compounds

4-methylpentan-2-yloxysulfonylmethanesulfonic acid
CID 174682911
2-chlorosulfonyloxy-4-methylpentane
CID 119097605
4,6,8-trimethylnonan-2-yl hydrogen sulfate
CID 57244252
4-propan-2-ylsulfonyloxypentan-2-yl propane-2-sulfonate
CID 89439688
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
methyl 3-methyl-1-silylbutane-1-sulfonate
CID 174876146
propan-2-yloxysulfonylmethanesulfonic acid
CID 151617954
dimethyl-bis(4-methylpentan-2-yloxy)silane
CID 91733276
[(3R)-5-methylhex-1-yn-3-yl] methanesulfonate
CID 25228781
octan-2-yl ethanesulfonate
CID 89439714
(4S)-2-methyl-4-propan-2-yloxypentane
CID 155647514

Frequently Asked Questions

What is the IUPAC name of bis(4-methylpentan-2-yl) methanedisulfonate?
The IUPAC name of bis(4-methylpentan-2-yl) methanedisulfonate (CID 89483101) is bis(4-methylpentan-2-yl) methanedisulfonate.
What is the SMILES notation for bis(4-methylpentan-2-yl) methanedisulfonate?
The canonical SMILES for bis(4-methylpentan-2-yl) methanedisulfonate is CC(C)CC(C)OS(=O)(=O)CS(=O)(=O)OC(C)CC(C)C.
What is the InChIKey of bis(4-methylpentan-2-yl) methanedisulfonate?
The InChIKey is VKQOLJSFHDBKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O6S2/c1-10(2)7-12(5)18-20(14,15)9-21(16,17)19-13(6)8-11(3)4/h10-13H,7-9H2,1-6H3.
What are the key properties of bis(4-methylpentan-2-yl) methanedisulfonate?
bis(4-methylpentan-2-yl) methanedisulfonate has a molecular weight of 344.50 g/mol, XLogP of 2.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylpentan-2-yl) methanedisulfonate is sourced from PubChem (CID 89483101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).