benzyl 4-chlorosulfonylbutanoate

C11H13ClO4S — CID 15377813

IUPACbenzyl 4-chlorosulfonylbutanoate
SMILESO=C(CCCS(=O)(=O)Cl)OCc1ccccc1
InChIInChI=1S/C11H13ClO4S/c12-17(14,15)8-4-7-11(13)16-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeySSLJUNAOVTYHOC-UHFFFAOYSA-N
MW276.74 g/mol
LogP2.08
Rot. Bonds6

About benzyl 4-chlorosulfonylbutanoate

benzyl 4-chlorosulfonylbutanoate (PubChem CID 15377813) has the molecular formula C11H13ClO4S and a molecular weight of 276.74 g/mol. Its IUPAC name is benzyl 4-chlorosulfonylbutanoate.

Molecular Properties

Compound Namebenzyl 4-chlorosulfonylbutanoate
PubChem CID15377813
Molecular FormulaC11H13ClO4S
Molecular Weight276.74 g/mol
Exact Mass276.02
IUPAC Namebenzyl 4-chlorosulfonylbutanoate
SMILESO=C(CCCS(=O)(=O)Cl)OCc1ccccc1
InChIInChI=1S/C11H13ClO4S/c12-17(14,15)8-4-7-11(13)16-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeySSLJUNAOVTYHOC-UHFFFAOYSA-N
XLogP2.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-chlorosulfonylbutanoate?
The IUPAC name of benzyl 4-chlorosulfonylbutanoate (CID 15377813) is benzyl 4-chlorosulfonylbutanoate.
What is the SMILES notation for benzyl 4-chlorosulfonylbutanoate?
The canonical SMILES for benzyl 4-chlorosulfonylbutanoate is O=C(CCCS(=O)(=O)Cl)OCc1ccccc1.
What is the InChIKey of benzyl 4-chlorosulfonylbutanoate?
The InChIKey is SSLJUNAOVTYHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4S/c12-17(14,15)8-4-7-11(13)16-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2.
What are the key properties of benzyl 4-chlorosulfonylbutanoate?
benzyl 4-chlorosulfonylbutanoate has a molecular weight of 276.74 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-chlorosulfonylbutanoate is sourced from PubChem (CID 15377813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).