prop-2-ynyl N-chlorosulfonylcarbamate

C4H4ClNO4S — CID 55280788

IUPACprop-2-ynyl N-chlorosulfonylcarbamate
SMILESC#CCOC(=O)NS(=O)(=O)Cl
InChIInChI=1S/C4H4ClNO4S/c1-2-3-10-4(7)6-11(5,8)9/h1H,3H2,(H,6,7)
InChIKeyVRGGDFQUWRELER-UHFFFAOYSA-N
MW197.60 g/mol
LogP-0.17
Rot. Bonds2

About prop-2-ynyl N-chlorosulfonylcarbamate

prop-2-ynyl N-chlorosulfonylcarbamate (PubChem CID 55280788) has the molecular formula C4H4ClNO4S and a molecular weight of 197.60 g/mol. Its IUPAC name is prop-2-ynyl N-chlorosulfonylcarbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-chlorosulfonylcarbamate
PubChem CID55280788
Molecular FormulaC4H4ClNO4S
Molecular Weight197.60 g/mol
Exact Mass196.95
IUPAC Nameprop-2-ynyl N-chlorosulfonylcarbamate
SMILESC#CCOC(=O)NS(=O)(=O)Cl
InChIInChI=1S/C4H4ClNO4S/c1-2-3-10-4(7)6-11(5,8)9/h1H,3H2,(H,6,7)
InChIKeyVRGGDFQUWRELER-UHFFFAOYSA-N
XLogP-0.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.60
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl N-methoxysulfonylcarbamate
CID 170085483
prop-2-ynyl N-prop-2-ynoxycarbonylcarbamate
CID 13314992
prop-2-enyl N-chlorosulfonylcarbamate
CID 55279199
prop-2-ynyl N-(2,4,6-trimethylphenyl)sulfonylcarbamate
CID 13248131
prop-2-ynyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 71672160
prop-2-ynyl N-[3-fluoro-2,2-bis(fluoromethyl)propyl]carbamate
CID 13422499
prop-2-ynyl N-(4-aminocyclohexyl)carbamate
CID 130606195
prop-2-ynyl 2,2-dichloropropanoate
CID 131201308
(2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid
CID 146286791
prop-2-ynyl 2-acetamidoacetate
CID 131210561
prop-2-ynyl N-[6-(methylamino)hexyl]carbamate
CID 145294599
5-(prop-2-ynoxycarbonylamino)pentanoic acid
CID 144787697

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-chlorosulfonylcarbamate?
The IUPAC name of prop-2-ynyl N-chlorosulfonylcarbamate (CID 55280788) is prop-2-ynyl N-chlorosulfonylcarbamate.
What is the SMILES notation for prop-2-ynyl N-chlorosulfonylcarbamate?
The canonical SMILES for prop-2-ynyl N-chlorosulfonylcarbamate is C#CCOC(=O)NS(=O)(=O)Cl.
What is the InChIKey of prop-2-ynyl N-chlorosulfonylcarbamate?
The InChIKey is VRGGDFQUWRELER-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClNO4S/c1-2-3-10-4(7)6-11(5,8)9/h1H,3H2,(H,6,7).
What are the key properties of prop-2-ynyl N-chlorosulfonylcarbamate?
prop-2-ynyl N-chlorosulfonylcarbamate has a molecular weight of 197.60 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-chlorosulfonylcarbamate is sourced from PubChem (CID 55280788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).