methyl propan-2-ylsulfonylformate

C5H10O4S — CID 117037052

IUPACmethyl propan-2-ylsulfonylformate
SMILESCOC(=O)S(=O)(=O)C(C)C
InChIInChI=1S/C5H10O4S/c1-4(2)10(7,8)5(6)9-3/h4H,1-3H3
InChIKeyKDSYYQZYFJXRMR-UHFFFAOYSA-N
MW166.20 g/mol
LogP0.58
Rot. Bonds1

About methyl propan-2-ylsulfonylformate

methyl propan-2-ylsulfonylformate (PubChem CID 117037052) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is methyl propan-2-ylsulfonylformate.

Molecular Properties

Compound Namemethyl propan-2-ylsulfonylformate
PubChem CID117037052
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Namemethyl propan-2-ylsulfonylformate
SMILESCOC(=O)S(=O)(=O)C(C)C
InChIInChI=1S/C5H10O4S/c1-4(2)10(7,8)5(6)9-3/h4H,1-3H3
InChIKeyKDSYYQZYFJXRMR-UHFFFAOYSA-N
XLogP0.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium;hydride;methyl fluorosulfonylformate
CID 175482440
methyl 2-(1,3-dithiol-2-ylidene)-2-propan-2-ylsulfonylacetate
CID 14230916
methyl 3-propan-2-ylsulfonylpropanoate
CID 60874578
methyl 2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]propanoate
CID 55138401
methyl (2S)-3-fluorosulfonyl-2-methylpropanoate
CID 124709340
methyl N-[dihydroxy(propan-2-yl)-λ4-sulfanyl]carbamate
CID 176960686
methyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate
CID 79629782
methyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate
CID 63821804
methyl 2-(trifluoromethylsulfonyloxy)propanoate
CID 13388929
dimethyl carbonate;dimethyl sulfate;methane
CID 159747638
(1-methoxy-1-oxopropan-2-yl)azanium chloride
CID 10931506
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687

Frequently Asked Questions

What is the IUPAC name of methyl propan-2-ylsulfonylformate?
The IUPAC name of methyl propan-2-ylsulfonylformate (CID 117037052) is methyl propan-2-ylsulfonylformate.
What is the SMILES notation for methyl propan-2-ylsulfonylformate?
The canonical SMILES for methyl propan-2-ylsulfonylformate is COC(=O)S(=O)(=O)C(C)C.
What is the InChIKey of methyl propan-2-ylsulfonylformate?
The InChIKey is KDSYYQZYFJXRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-4(2)10(7,8)5(6)9-3/h4H,1-3H3.
What are the key properties of methyl propan-2-ylsulfonylformate?
methyl propan-2-ylsulfonylformate has a molecular weight of 166.20 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl propan-2-ylsulfonylformate is sourced from PubChem (CID 117037052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).