1-chlorosulfonyloxy-2-methylpropane

C4H9ClO3S — CID 11593516

IUPAC1-chlorosulfonyloxy-2-methylpropane
SMILESCC(C)COS(=O)(=O)Cl
InChIInChI=1S/C4H9ClO3S/c1-4(2)3-8-9(5,6)7/h4H,3H2,1-2H3
InChIKeyBOFYOIRTGSUKQX-UHFFFAOYSA-N
MW172.63 g/mol
LogP1.14
Rot. Bonds3

About 1-chlorosulfonyloxy-2-methylpropane

1-chlorosulfonyloxy-2-methylpropane (PubChem CID 11593516) has the molecular formula C4H9ClO3S and a molecular weight of 172.63 g/mol. Its IUPAC name is 1-chlorosulfonyloxy-2-methylpropane.

Molecular Properties

Compound Name1-chlorosulfonyloxy-2-methylpropane
PubChem CID11593516
Molecular FormulaC4H9ClO3S
Molecular Weight172.63 g/mol
Exact Mass172.00
IUPAC Name1-chlorosulfonyloxy-2-methylpropane
SMILESCC(C)COS(=O)(=O)Cl
InChIInChI=1S/C4H9ClO3S/c1-4(2)3-8-9(5,6)7/h4H,3H2,1-2H3
InChIKeyBOFYOIRTGSUKQX-UHFFFAOYSA-N
XLogP1.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.63
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-chlorosulfonyloxy-2-methylpropane?
The IUPAC name of 1-chlorosulfonyloxy-2-methylpropane (CID 11593516) is 1-chlorosulfonyloxy-2-methylpropane.
What is the SMILES notation for 1-chlorosulfonyloxy-2-methylpropane?
The canonical SMILES for 1-chlorosulfonyloxy-2-methylpropane is CC(C)COS(=O)(=O)Cl.
What is the InChIKey of 1-chlorosulfonyloxy-2-methylpropane?
The InChIKey is BOFYOIRTGSUKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClO3S/c1-4(2)3-8-9(5,6)7/h4H,3H2,1-2H3.
What are the key properties of 1-chlorosulfonyloxy-2-methylpropane?
1-chlorosulfonyloxy-2-methylpropane has a molecular weight of 172.63 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorosulfonyloxy-2-methylpropane is sourced from PubChem (CID 11593516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).