4-methylsulfonyloxybut-1-ynyl formate

C6H8O5S — CID 89412342

IUPAC4-methylsulfonyloxybut-1-ynyl formate
SMILESCS(=O)(=O)OCCC#COC=O
InChIInChI=1S/C6H8O5S/c1-12(8,9)11-5-3-2-4-10-6-7/h6H,3,5H2,1H3
InChIKeyWANGDHQMKZGXCP-UHFFFAOYSA-N
MW192.19 g/mol
LogP-0.51
Rot. Bonds4

About 4-methylsulfonyloxybut-1-ynyl formate

4-methylsulfonyloxybut-1-ynyl formate (PubChem CID 89412342) has the molecular formula C6H8O5S and a molecular weight of 192.19 g/mol. Its IUPAC name is 4-methylsulfonyloxybut-1-ynyl formate.

Molecular Properties

Compound Name4-methylsulfonyloxybut-1-ynyl formate
PubChem CID89412342
Molecular FormulaC6H8O5S
Molecular Weight192.19 g/mol
Exact Mass192.01
IUPAC Name4-methylsulfonyloxybut-1-ynyl formate
SMILESCS(=O)(=O)OCCC#COC=O
InChIInChI=1S/C6H8O5S/c1-12(8,9)11-5-3-2-4-10-6-7/h6H,3,5H2,1H3
InChIKeyWANGDHQMKZGXCP-UHFFFAOYSA-N
XLogP-0.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethylhex-3-ynyl methanesulfonate
CID 10058748
5-(1-ethoxyethoxy)pent-3-ynyl methanesulfonate
CID 146018824
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
4-methylsulfonyloxybut-2-ynyl methanesulfonate
CID 18019
dec-9-ynyl methanesulfonate
CID 121216247
2-(ethylamino)ethyl methanesulfonate
CID 89142204
3-(3-methylsulfonyloxypropylamino)propyl methanesulfonate;hydrochloride
CID 5284401
2-[methyl(propan-2-yl)phosphanyl]ethyl methanesulfonate
CID 134897434
ethanamine;propyl methanesulfonate
CID 91463182
3-methoxypropyl methanesulfonate
CID 11693963
[(E)-5-methylsulfonyloxypent-3-enyl] formate
CID 87347745
5-[tert-butyl(dimethyl)silyl]oxypent-2-ynyl methanesulfonate
CID 57027171

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyloxybut-1-ynyl formate?
The IUPAC name of 4-methylsulfonyloxybut-1-ynyl formate (CID 89412342) is 4-methylsulfonyloxybut-1-ynyl formate.
What is the SMILES notation for 4-methylsulfonyloxybut-1-ynyl formate?
The canonical SMILES for 4-methylsulfonyloxybut-1-ynyl formate is CS(=O)(=O)OCCC#COC=O.
What is the InChIKey of 4-methylsulfonyloxybut-1-ynyl formate?
The InChIKey is WANGDHQMKZGXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5S/c1-12(8,9)11-5-3-2-4-10-6-7/h6H,3,5H2,1H3.
What are the key properties of 4-methylsulfonyloxybut-1-ynyl formate?
4-methylsulfonyloxybut-1-ynyl formate has a molecular weight of 192.19 g/mol, XLogP of -0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyloxybut-1-ynyl formate is sourced from PubChem (CID 89412342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).