2-oxopentyl benzenesulfonate

C11H14O4S — CID 12821673

IUPAC2-oxopentyl benzenesulfonate
SMILESCCCC(=O)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O4S/c1-2-6-10(12)9-15-16(13,14)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9H2,1H3
InChIKeyFUUOBULYVFTUIN-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.76
Rot. Bonds6

About 2-oxopentyl benzenesulfonate

2-oxopentyl benzenesulfonate (PubChem CID 12821673) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-oxopentyl benzenesulfonate.

Molecular Properties

Compound Name2-oxopentyl benzenesulfonate
PubChem CID12821673
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2-oxopentyl benzenesulfonate
SMILESCCCC(=O)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O4S/c1-2-6-10(12)9-15-16(13,14)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9H2,1H3
InChIKeyFUUOBULYVFTUIN-UHFFFAOYSA-N
XLogP1.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl benzenesulfonate
CID 10585
Propyl benzenesulfonate
CID 220447
Butyl benzenesulfonate
CID 6642
Isopropyl benzenesulfonate
CID 12441430
2-methyl-4-oxo-4H-pyran-3-yl benzenesulfonate
CID 5220203
Hexan-2-yl benzenesulfonate
CID 10857660
1-[(4-Methylbenzenesulfonyl)oxy]butan-2-one
CID 10752676
Hexyl benzenesulfonate
CID 12517369
1-Methylpropyl benzenesulfonate
CID 12955837
Benzenesulfonic acid pent-4-enyl ester
CID 86611585
3-Oxobutan-2-yl benzenesulfonate
CID 9991367
Butyl benzenesulfinate
CID 69632285

Frequently Asked Questions

What is the IUPAC name of 2-oxopentyl benzenesulfonate?
The IUPAC name of 2-oxopentyl benzenesulfonate (CID 12821673) is 2-oxopentyl benzenesulfonate.
What is the SMILES notation for 2-oxopentyl benzenesulfonate?
The canonical SMILES for 2-oxopentyl benzenesulfonate is CCCC(=O)COS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-oxopentyl benzenesulfonate?
The InChIKey is FUUOBULYVFTUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-2-6-10(12)9-15-16(13,14)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9H2,1H3.
What are the key properties of 2-oxopentyl benzenesulfonate?
2-oxopentyl benzenesulfonate has a molecular weight of 242.30 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopentyl benzenesulfonate is sourced from PubChem (CID 12821673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).