4-methylpentan-2-yloxysulfonylmethanesulfonic acid

C7H16O6S2 — CID 174682911

IUPAC4-methylpentan-2-yloxysulfonylmethanesulfonic acid
SMILESCC(C)CC(C)OS(=O)(=O)CS(=O)(=O)O
InChIInChI=1S/C7H16O6S2/c1-6(2)4-7(3)13-15(11,12)5-14(8,9)10/h6-7H,4-5H2,1-3H3,(H,8,9,10)
InChIKeyBYMDFCBKPOEZLH-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.61
Rot. Bonds6

About 4-methylpentan-2-yloxysulfonylmethanesulfonic acid

4-methylpentan-2-yloxysulfonylmethanesulfonic acid (PubChem CID 174682911) has the molecular formula C7H16O6S2 and a molecular weight of 260.33 g/mol. Its IUPAC name is 4-methylpentan-2-yloxysulfonylmethanesulfonic acid.

Molecular Properties

Compound Name4-methylpentan-2-yloxysulfonylmethanesulfonic acid
PubChem CID174682911
Molecular FormulaC7H16O6S2
Molecular Weight260.33 g/mol
Exact Mass260.04
IUPAC Name4-methylpentan-2-yloxysulfonylmethanesulfonic acid
SMILESCC(C)CC(C)OS(=O)(=O)CS(=O)(=O)O
InChIInChI=1S/C7H16O6S2/c1-6(2)4-7(3)13-15(11,12)5-14(8,9)10/h6-7H,4-5H2,1-3H3,(H,8,9,10)
InChIKeyBYMDFCBKPOEZLH-UHFFFAOYSA-N
XLogP0.61
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(4-methylpentan-2-yl) methanedisulfonate
CID 89483101
propan-2-yloxysulfonylmethanesulfonic acid
CID 151617954
4,6,8-trimethylnonan-2-yl hydrogen sulfate
CID 57244252
2-chlorosulfonyloxy-4-methylpentane
CID 119097605
octan-4-yloxysulfonylmethanesulfonic acid
CID 90417516
phosphanyloxysulfonylmethanesulfonic acid
CID 122479772
[(2S)-5-methylhexan-2-yl] hydrogen sulfate
CID 89320849
4-propan-2-ylsulfonyloxypentan-2-yl propane-2-sulfonate
CID 89439688
[(2S)-4-methylpentan-2-yl] carbonochloridate
CID 92951159
barium(2+);methanedisulfonic acid
CID 54611525
CID 131856458
CID 131856458
copper;methanedisulfonic acid
CID 88584534

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yloxysulfonylmethanesulfonic acid?
The IUPAC name of 4-methylpentan-2-yloxysulfonylmethanesulfonic acid (CID 174682911) is 4-methylpentan-2-yloxysulfonylmethanesulfonic acid.
What is the SMILES notation for 4-methylpentan-2-yloxysulfonylmethanesulfonic acid?
The canonical SMILES for 4-methylpentan-2-yloxysulfonylmethanesulfonic acid is CC(C)CC(C)OS(=O)(=O)CS(=O)(=O)O.
What is the InChIKey of 4-methylpentan-2-yloxysulfonylmethanesulfonic acid?
The InChIKey is BYMDFCBKPOEZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O6S2/c1-6(2)4-7(3)13-15(11,12)5-14(8,9)10/h6-7H,4-5H2,1-3H3,(H,8,9,10).
What are the key properties of 4-methylpentan-2-yloxysulfonylmethanesulfonic acid?
4-methylpentan-2-yloxysulfonylmethanesulfonic acid has a molecular weight of 260.33 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yloxysulfonylmethanesulfonic acid is sourced from PubChem (CID 174682911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).