2-methylpropyl methylsulfonylmethanesulfonate

C6H14O5S2 — CID 177304601

IUPAC2-methylpropyl methylsulfonylmethanesulfonate
SMILESCC(C)COS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C6H14O5S2/c1-6(2)4-11-13(9,10)5-12(3,7)8/h6H,4-5H2,1-3H3
InChIKeyBLSXJYMMRWHXHL-UHFFFAOYSA-N
MW230.31 g/mol
LogP-0.01
Rot. Bonds5

About 2-methylpropyl methylsulfonylmethanesulfonate

2-methylpropyl methylsulfonylmethanesulfonate (PubChem CID 177304601) has the molecular formula C6H14O5S2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-methylpropyl methylsulfonylmethanesulfonate.

Molecular Properties

Compound Name2-methylpropyl methylsulfonylmethanesulfonate
PubChem CID177304601
Molecular FormulaC6H14O5S2
Molecular Weight230.31 g/mol
Exact Mass230.03
IUPAC Name2-methylpropyl methylsulfonylmethanesulfonate
SMILESCC(C)COS(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C6H14O5S2/c1-6(2)4-11-13(9,10)5-12(3,7)8/h6H,4-5H2,1-3H3
InChIKeyBLSXJYMMRWHXHL-UHFFFAOYSA-N
XLogP-0.01
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

potassium;hydride;2-methylpropyl 2-methylpropane-1-sulfonate
CID 175022763
2-methylpropyl octane-1-sulfonate
CID 174665705
lithium 2-methylpropyl sulfate
CID 158872210
2-methylpropyl sulfamate
CID 10219546
2-methylpropyl trifluoromethanesulfonate
CID 639197
2-methylpropyl 2-prop-2-enoxyethanesulfonate
CID 140861865
2-methylpropyl 2,5-dibromobenzenesulfonate
CID 87077272
2-methylpropyl 2-(1-adamantyl)ethanesulfonate
CID 157315712
2-(2,2-difluoroethylsulfonyloxy)propyl 2,2-difluoroethanesulfonate
CID 87128232
2-methylpropyl nonadec-1-ene-1-sulfonate
CID 175753595
2-methylpropyl 3,5-dimethylbenzenesulfonate
CID 139720098
bis(4-methylpentan-2-yl) methanedisulfonate
CID 89483101

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl methylsulfonylmethanesulfonate?
The IUPAC name of 2-methylpropyl methylsulfonylmethanesulfonate (CID 177304601) is 2-methylpropyl methylsulfonylmethanesulfonate.
What is the SMILES notation for 2-methylpropyl methylsulfonylmethanesulfonate?
The canonical SMILES for 2-methylpropyl methylsulfonylmethanesulfonate is CC(C)COS(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of 2-methylpropyl methylsulfonylmethanesulfonate?
The InChIKey is BLSXJYMMRWHXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O5S2/c1-6(2)4-11-13(9,10)5-12(3,7)8/h6H,4-5H2,1-3H3.
What are the key properties of 2-methylpropyl methylsulfonylmethanesulfonate?
2-methylpropyl methylsulfonylmethanesulfonate has a molecular weight of 230.31 g/mol, XLogP of -0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl methylsulfonylmethanesulfonate is sourced from PubChem (CID 177304601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).