prop-2-ynyl N-fluorosulfonyl-N-methylcarbamate

C5H6FNO4S — CID 170085564

IUPACprop-2-ynyl N-fluorosulfonyl-N-methylcarbamate
SMILESC#CCOC(=O)N(C)S(=O)(=O)F
InChIInChI=1S/C5H6FNO4S/c1-3-4-11-5(8)7(2)12(6,9)10/h1H,4H2,2H3
InChIKeyBDHFFAYQIHORNY-UHFFFAOYSA-N
MW195.17 g/mol
LogP-0.10
Rot. Bonds2

About prop-2-ynyl N-fluorosulfonyl-N-methylcarbamate

prop-2-ynyl N-fluorosulfonyl-N-methylcarbamate (PubChem CID 170085564) has the molecular formula C5H6FNO4S and a molecular weight of 195.17 g/mol. Its IUPAC name is prop-2-ynyl N-fluorosulfonyl-N-methylcarbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-fluorosulfonyl-N-methylcarbamate
PubChem CID170085564
Molecular FormulaC5H6FNO4S
Molecular Weight195.17 g/mol
Exact Mass195.00
IUPAC Nameprop-2-ynyl N-fluorosulfonyl-N-methylcarbamate
SMILESC#CCOC(=O)N(C)S(=O)(=O)F
InChIInChI=1S/C5H6FNO4S/c1-3-4-11-5(8)7(2)12(6,9)10/h1H,4H2,2H3
InChIKeyBDHFFAYQIHORNY-UHFFFAOYSA-N
XLogP-0.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-fluorosulfonyl-N-methylcarbamate?
The IUPAC name of prop-2-ynyl N-fluorosulfonyl-N-methylcarbamate (CID 170085564) is prop-2-ynyl N-fluorosulfonyl-N-methylcarbamate.
What is the SMILES notation for prop-2-ynyl N-fluorosulfonyl-N-methylcarbamate?
The canonical SMILES for prop-2-ynyl N-fluorosulfonyl-N-methylcarbamate is C#CCOC(=O)N(C)S(=O)(=O)F.
What is the InChIKey of prop-2-ynyl N-fluorosulfonyl-N-methylcarbamate?
The InChIKey is BDHFFAYQIHORNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6FNO4S/c1-3-4-11-5(8)7(2)12(6,9)10/h1H,4H2,2H3.
What are the key properties of prop-2-ynyl N-fluorosulfonyl-N-methylcarbamate?
prop-2-ynyl N-fluorosulfonyl-N-methylcarbamate has a molecular weight of 195.17 g/mol, XLogP of -0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-fluorosulfonyl-N-methylcarbamate is sourced from PubChem (CID 170085564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).