(2,2-dimethyl-3-methylsulfonyloxypropyl) methanesulfonate;2,2-dimethylpropane-1,3-diol;methane;methanesulfonyl chloride

C14H35ClO10S3 — CID 159490241

IUPAC(2,2-dimethyl-3-methylsulfonyloxypropyl) methanesulfonate;2,2-dimethylpropane-1,3-diol;methane;methanesulfonyl chloride
SMILESC.CC(C)(CO)CO.CC(C)(COS(C)(=O)=O)COS(C)(=O)=O.CS(=O)(=O)Cl
InChIInChI=1S/C7H16O6S2.C5H12O2.CH3ClO2S.CH4/c1-7(2,5-12-14(3,8)9)6-13-15(4,10)11;1-5(2,3-6)4-7;1-5(2,3)4;/h5-6H2,1-4H3;6-7H,3-4H2,1-2H3;1H3;1H4
InChIKeyLYCDQYBVYMBRGZ-UHFFFAOYSA-N
MW495.08 g/mol
LogP0.78
Rot. Bonds8

About (2,2-dimethyl-3-methylsulfonyloxypropyl) methanesulfonate;2,2-dimethylpropane-1,3-diol;methane;methanesulfonyl chloride

(2,2-dimethyl-3-methylsulfonyloxypropyl) methanesulfonate;2,2-dimethylpropane-1,3-diol;methane;methanesulfonyl chloride (PubChem CID 159490241) has the molecular formula C14H35ClO10S3 and a molecular weight of 495.08 g/mol. Its IUPAC name is (2,2-dimethyl-3-methylsulfonyloxypropyl) methanesulfonate;2,2-dimethylpropane-1,3-diol;methane;methanesulfonyl chloride.

Molecular Properties

Compound Name(2,2-dimethyl-3-methylsulfonyloxypropyl) methanesulfonate;2,2-dimethylpropane-1,3-diol;methane;methanesulfonyl chloride
PubChem CID159490241
Molecular FormulaC14H35ClO10S3
Molecular Weight495.08 g/mol
Exact Mass494.11
IUPAC Name(2,2-dimethyl-3-methylsulfonyloxypropyl) methanesulfonate;2,2-dimethylpropane-1,3-diol;methane;methanesulfonyl chloride
SMILESC.CC(C)(CO)CO.CC(C)(COS(C)(=O)=O)COS(C)(=O)=O.CS(=O)(=O)Cl
InChIInChI=1S/C7H16O6S2.C5H12O2.CH3ClO2S.CH4/c1-7(2,5-12-14(3,8)9)6-13-15(4,10)11;1-5(2,3-6)4-7;1-5(2,3)4;/h5-6H2,1-4H3;6-7H,3-4H2,1-2H3;1H3;1H4
InChIKeyLYCDQYBVYMBRGZ-UHFFFAOYSA-N
XLogP0.78
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.08
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(3-cyano-2,2-dimethylpropyl) methanesulfonate
CID 135391219
[2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate
CID 131856273
(3-chlorosulfonyloxy-2,2-dimethylpropyl) 2,2-dimethylpropanoate
CID 135339163
[2-methyl-2-[(2-methylpropan-2-yl)oxy]propyl] methanesulfonate
CID 89330129
2,2-dimethylpropane-1,3-diol;hydrobromide
CID 162005939
2,2-dimethylpropane-1,3-diol;dihydrochloride
CID 172807554
CID 87364467
CID 87364467
(3-hydroxy-3-methoxy-2,2-dimethylpropyl) methanesulfonate
CID 168838894
tert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate
CID 121471937
acetyl acetate;(3-acetyloxy-2,2-dimethylpropyl) acetate;2,2-dimethylpropane-1,3-diol;methane
CID 157216906
[(2S)-2-hydroxy-3-[methoxy(methyl)amino]-2-methyl-3-oxopropyl] methanesulfonate
CID 11253497
[(4R)-2,6,6-trimethyl-7-methylsulfonyloxy-4-(methylsulfonyloxymethyl)heptan-2-yl]carbamic acid
CID 175171426

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3-methylsulfonyloxypropyl) methanesulfonate;2,2-dimethylpropane-1,3-diol;methane;methanesulfonyl chloride?
The IUPAC name of (2,2-dimethyl-3-methylsulfonyloxypropyl) methanesulfonate;2,2-dimethylpropane-1,3-diol;methane;methanesulfonyl chloride (CID 159490241) is (2,2-dimethyl-3-methylsulfonyloxypropyl) methanesulfonate;2,2-dimethylpropane-1,3-diol;methane;methanesulfonyl chloride.
What is the SMILES notation for (2,2-dimethyl-3-methylsulfonyloxypropyl) methanesulfonate;2,2-dimethylpropane-1,3-diol;methane;methanesulfonyl chloride?
The canonical SMILES for (2,2-dimethyl-3-methylsulfonyloxypropyl) methanesulfonate;2,2-dimethylpropane-1,3-diol;methane;methanesulfonyl chloride is C.CC(C)(CO)CO.CC(C)(COS(C)(=O)=O)COS(C)(=O)=O.CS(=O)(=O)Cl.
What is the InChIKey of (2,2-dimethyl-3-methylsulfonyloxypropyl) methanesulfonate;2,2-dimethylpropane-1,3-diol;methane;methanesulfonyl chloride?
The InChIKey is LYCDQYBVYMBRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O6S2.C5H12O2.CH3ClO2S.CH4/c1-7(2,5-12-14(3,8)9)6-13-15(4,10)11;1-5(2,3-6)4-7;1-5(2,3)4;/h5-6H2,1-4H3;6-7H,3-4H2,1-2H3;1H3;1H4.
What are the key properties of (2,2-dimethyl-3-methylsulfonyloxypropyl) methanesulfonate;2,2-dimethylpropane-1,3-diol;methane;methanesulfonyl chloride?
(2,2-dimethyl-3-methylsulfonyloxypropyl) methanesulfonate;2,2-dimethylpropane-1,3-diol;methane;methanesulfonyl chloride has a molecular weight of 495.08 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-methylsulfonyloxypropyl) methanesulfonate;2,2-dimethylpropane-1,3-diol;methane;methanesulfonyl chloride is sourced from PubChem (CID 159490241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).