1-isocyanatoethyl methanesulfonate

C4H7NO4S — CID 57315486

IUPAC1-isocyanatoethyl methanesulfonate
SMILESCC(N=C=O)OS(C)(=O)=O
InChIInChI=1S/C4H7NO4S/c1-4(5-3-6)9-10(2,7)8/h4H,1-2H3
InChIKeyOCXQPRNRTJCYIH-UHFFFAOYSA-N
MW165.17 g/mol
LogP-0.36
Rot. Bonds3

About 1-isocyanatoethyl methanesulfonate

1-isocyanatoethyl methanesulfonate (PubChem CID 57315486) has the molecular formula C4H7NO4S and a molecular weight of 165.17 g/mol. Its IUPAC name is 1-isocyanatoethyl methanesulfonate.

Molecular Properties

Compound Name1-isocyanatoethyl methanesulfonate
PubChem CID57315486
Molecular FormulaC4H7NO4S
Molecular Weight165.17 g/mol
Exact Mass165.01
IUPAC Name1-isocyanatoethyl methanesulfonate
SMILESCC(N=C=O)OS(C)(=O)=O
InChIInChI=1S/C4H7NO4S/c1-4(5-3-6)9-10(2,7)8/h4H,1-2H3
InChIKeyOCXQPRNRTJCYIH-UHFFFAOYSA-N
XLogP-0.36
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

hydroxy-(1-isocyanatoethoxy)-oxophosphanium
CID 174762734
lithium [(2S)-but-3-yn-2-yl] methanesulfonate
CID 177397190
but-3-yn-2-yl methanesulfonate
CID 5461178
[(2R)-but-3-yn-2-yl] methanesulfonate
CID 11105518
1-fluoroethyl methanesulfonate
CID 21114842
methylimino(oxo)methane;methyl methanesulfonate
CID 87841952
sodium;hydride;1-hydroxyethyl methanesulfonate
CID 175023295
2-isocyanato-3-methylbutane
CID 53399131
2-isocyanato-3-methylpentane
CID 63109842
3-methylpentan-2-yl methanesulfonate
CID 89448678
[(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate
CID 134886096
(2S,3S)-2-isocyanato-3-methylpentane
CID 95014485

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatoethyl methanesulfonate?
The IUPAC name of 1-isocyanatoethyl methanesulfonate (CID 57315486) is 1-isocyanatoethyl methanesulfonate.
What is the SMILES notation for 1-isocyanatoethyl methanesulfonate?
The canonical SMILES for 1-isocyanatoethyl methanesulfonate is CC(N=C=O)OS(C)(=O)=O.
What is the InChIKey of 1-isocyanatoethyl methanesulfonate?
The InChIKey is OCXQPRNRTJCYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO4S/c1-4(5-3-6)9-10(2,7)8/h4H,1-2H3.
What are the key properties of 1-isocyanatoethyl methanesulfonate?
1-isocyanatoethyl methanesulfonate has a molecular weight of 165.17 g/mol, XLogP of -0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatoethyl methanesulfonate is sourced from PubChem (CID 57315486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).