(5-chloro-2-oxopentyl) benzenesulfonate

C11H13ClO4S — CID 12821734

IUPAC(5-chloro-2-oxopentyl) benzenesulfonate
SMILESO=C(CCCCl)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H13ClO4S/c12-8-4-5-10(13)9-16-17(14,15)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKeyBERFBHZEPBHRQB-UHFFFAOYSA-N
MW276.74 g/mol
LogP1.98
Rot. Bonds7

About (5-chloro-2-oxopentyl) benzenesulfonate

(5-chloro-2-oxopentyl) benzenesulfonate (PubChem CID 12821734) has the molecular formula C11H13ClO4S and a molecular weight of 276.74 g/mol. Its IUPAC name is (5-chloro-2-oxopentyl) benzenesulfonate.

Molecular Properties

Compound Name(5-chloro-2-oxopentyl) benzenesulfonate
PubChem CID12821734
Molecular FormulaC11H13ClO4S
Molecular Weight276.74 g/mol
Exact Mass276.02
IUPAC Name(5-chloro-2-oxopentyl) benzenesulfonate
SMILESO=C(CCCCl)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H13ClO4S/c12-8-4-5-10(13)9-16-17(14,15)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKeyBERFBHZEPBHRQB-UHFFFAOYSA-N
XLogP1.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-oxopentyl) benzenesulfonate?
The IUPAC name of (5-chloro-2-oxopentyl) benzenesulfonate (CID 12821734) is (5-chloro-2-oxopentyl) benzenesulfonate.
What is the SMILES notation for (5-chloro-2-oxopentyl) benzenesulfonate?
The canonical SMILES for (5-chloro-2-oxopentyl) benzenesulfonate is O=C(CCCCl)COS(=O)(=O)c1ccccc1.
What is the InChIKey of (5-chloro-2-oxopentyl) benzenesulfonate?
The InChIKey is BERFBHZEPBHRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4S/c12-8-4-5-10(13)9-16-17(14,15)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2.
What are the key properties of (5-chloro-2-oxopentyl) benzenesulfonate?
(5-chloro-2-oxopentyl) benzenesulfonate has a molecular weight of 276.74 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-oxopentyl) benzenesulfonate is sourced from PubChem (CID 12821734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).