3-chlorosulfonylpropyl acetate

C5H9ClO4S — CID 10584211

IUPAC3-chlorosulfonylpropyl acetate
SMILESCC(=O)OCCCS(=O)(=O)Cl
InChIInChI=1S/C5H9ClO4S/c1-5(7)10-3-2-4-11(6,8)9/h2-4H2,1H3
InChIKeyZZZSYZOOVCPRKV-UHFFFAOYSA-N
MW200.64 g/mol
LogP0.51
Rot. Bonds4

About 3-chlorosulfonylpropyl acetate

3-chlorosulfonylpropyl acetate (PubChem CID 10584211) has the molecular formula C5H9ClO4S and a molecular weight of 200.64 g/mol. Its IUPAC name is 3-chlorosulfonylpropyl acetate.

Molecular Properties

Compound Name3-chlorosulfonylpropyl acetate
PubChem CID10584211
Molecular FormulaC5H9ClO4S
Molecular Weight200.64 g/mol
Exact Mass199.99
IUPAC Name3-chlorosulfonylpropyl acetate
SMILESCC(=O)OCCCS(=O)(=O)Cl
InChIInChI=1S/C5H9ClO4S/c1-5(7)10-3-2-4-11(6,8)9/h2-4H2,1H3
InChIKeyZZZSYZOOVCPRKV-UHFFFAOYSA-N
XLogP0.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.64
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl methanesulfonylacetate
CID 78201
Methyl (chlorosulfonyl)acetate
CID 11435213
Methyl 4-(chlorosulfonyl)butanoate
CID 10608119
Ethyl (chlorosulfonyl)acetate
CID 12225100
Methyl 3-(chlorosulfonyl)propanoate
CID 4962888
Acetic acid 2-methanesulfonyl-ethyl ester
CID 21343406
Ethyl 3-(ethoxysulfinyl)propanoate
CID 3064500
Ethyl 3-(chlorosulfonyl)propanoate
CID 4128467
Methyl 2-(chlorosulfonyl)propanoate
CID 12225101
Ethyl 2-sulfamoylpropanoate
CID 12225114
2-(Chlorosulfonyl)ethyl acetate
CID 13139000
Methyl 3-(chlorosulfonyl)-2,2-dimethylpropanoate
CID 16641360

Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfonylpropyl acetate?
The IUPAC name of 3-chlorosulfonylpropyl acetate (CID 10584211) is 3-chlorosulfonylpropyl acetate.
What is the SMILES notation for 3-chlorosulfonylpropyl acetate?
The canonical SMILES for 3-chlorosulfonylpropyl acetate is CC(=O)OCCCS(=O)(=O)Cl.
What is the InChIKey of 3-chlorosulfonylpropyl acetate?
The InChIKey is ZZZSYZOOVCPRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO4S/c1-5(7)10-3-2-4-11(6,8)9/h2-4H2,1H3.
What are the key properties of 3-chlorosulfonylpropyl acetate?
3-chlorosulfonylpropyl acetate has a molecular weight of 200.64 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonylpropyl acetate is sourced from PubChem (CID 10584211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).