3-tert-butylsulfonylprop-2-enyl carbonochloridate

C8H13ClO4S — CID 54529940

IUPAC3-tert-butylsulfonylprop-2-enyl carbonochloridate
SMILESCC(C)(C)S(=O)(=O)C=CCOC(=O)Cl
InChIInChI=1S/C8H13ClO4S/c1-8(2,3)14(11,12)6-4-5-13-7(9)10/h4,6H,5H2,1-3H3
InChIKeyYVUIBJPLRASKQY-UHFFFAOYSA-N
MW240.71 g/mol
LogP2.09
Rot. Bonds3

About 3-tert-butylsulfonylprop-2-enyl carbonochloridate

3-tert-butylsulfonylprop-2-enyl carbonochloridate (PubChem CID 54529940) has the molecular formula C8H13ClO4S and a molecular weight of 240.71 g/mol. Its IUPAC name is 3-tert-butylsulfonylprop-2-enyl carbonochloridate.

Molecular Properties

Compound Name3-tert-butylsulfonylprop-2-enyl carbonochloridate
PubChem CID54529940
Molecular FormulaC8H13ClO4S
Molecular Weight240.71 g/mol
Exact Mass240.02
IUPAC Name3-tert-butylsulfonylprop-2-enyl carbonochloridate
SMILESCC(C)(C)S(=O)(=O)C=CCOC(=O)Cl
InChIInChI=1S/C8H13ClO4S/c1-8(2,3)14(11,12)6-4-5-13-7(9)10/h4,6H,5H2,1-3H3
InChIKeyYVUIBJPLRASKQY-UHFFFAOYSA-N
XLogP2.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.71
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfonylprop-2-enyl carbonochloridate?
The IUPAC name of 3-tert-butylsulfonylprop-2-enyl carbonochloridate (CID 54529940) is 3-tert-butylsulfonylprop-2-enyl carbonochloridate.
What is the SMILES notation for 3-tert-butylsulfonylprop-2-enyl carbonochloridate?
The canonical SMILES for 3-tert-butylsulfonylprop-2-enyl carbonochloridate is CC(C)(C)S(=O)(=O)C=CCOC(=O)Cl.
What is the InChIKey of 3-tert-butylsulfonylprop-2-enyl carbonochloridate?
The InChIKey is YVUIBJPLRASKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO4S/c1-8(2,3)14(11,12)6-4-5-13-7(9)10/h4,6H,5H2,1-3H3.
What are the key properties of 3-tert-butylsulfonylprop-2-enyl carbonochloridate?
3-tert-butylsulfonylprop-2-enyl carbonochloridate has a molecular weight of 240.71 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfonylprop-2-enyl carbonochloridate is sourced from PubChem (CID 54529940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).