1-chlorosulfonyloxy-3-methylbutane

C5H11ClO3S — CID 55279550

IUPAC1-chlorosulfonyloxy-3-methylbutane
SMILESCC(C)CCOS(=O)(=O)Cl
InChIInChI=1S/C5H11ClO3S/c1-5(2)3-4-9-10(6,7)8/h5H,3-4H2,1-2H3
InChIKeyDHXWIWZOQIUPOL-UHFFFAOYSA-N
MW186.66 g/mol
LogP1.53
Rot. Bonds4

About 1-chlorosulfonyloxy-3-methylbutane

1-chlorosulfonyloxy-3-methylbutane (PubChem CID 55279550) has the molecular formula C5H11ClO3S and a molecular weight of 186.66 g/mol. Its IUPAC name is 1-chlorosulfonyloxy-3-methylbutane.

Molecular Properties

Compound Name1-chlorosulfonyloxy-3-methylbutane
PubChem CID55279550
Molecular FormulaC5H11ClO3S
Molecular Weight186.66 g/mol
Exact Mass186.01
IUPAC Name1-chlorosulfonyloxy-3-methylbutane
SMILESCC(C)CCOS(=O)(=O)Cl
InChIInChI=1S/C5H11ClO3S/c1-5(2)3-4-9-10(6,7)8/h5H,3-4H2,1-2H3
InChIKeyDHXWIWZOQIUPOL-UHFFFAOYSA-N
XLogP1.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.66
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-chlorosulfonyloxy-3-methylbutane?
The IUPAC name of 1-chlorosulfonyloxy-3-methylbutane (CID 55279550) is 1-chlorosulfonyloxy-3-methylbutane.
What is the SMILES notation for 1-chlorosulfonyloxy-3-methylbutane?
The canonical SMILES for 1-chlorosulfonyloxy-3-methylbutane is CC(C)CCOS(=O)(=O)Cl.
What is the InChIKey of 1-chlorosulfonyloxy-3-methylbutane?
The InChIKey is DHXWIWZOQIUPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO3S/c1-5(2)3-4-9-10(6,7)8/h5H,3-4H2,1-2H3.
What are the key properties of 1-chlorosulfonyloxy-3-methylbutane?
1-chlorosulfonyloxy-3-methylbutane has a molecular weight of 186.66 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorosulfonyloxy-3-methylbutane is sourced from PubChem (CID 55279550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).