2-(3-oxobutylsulfinyl)ethyl benzoate

C13H16O4S — CID 126605308

IUPAC2-(3-oxobutylsulfinyl)ethyl benzoate
SMILESCC(=O)CCS(=O)CCOC(=O)c1ccccc1
InChIInChI=1S/C13H16O4S/c1-11(14)7-9-18(16)10-8-17-13(15)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
InChIKeyDLRMNEHQHXDDTI-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.57
Rot. Bonds7

About 2-(3-oxobutylsulfinyl)ethyl benzoate

2-(3-oxobutylsulfinyl)ethyl benzoate (PubChem CID 126605308) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-(3-oxobutylsulfinyl)ethyl benzoate.

Molecular Properties

Compound Name2-(3-oxobutylsulfinyl)ethyl benzoate
PubChem CID126605308
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name2-(3-oxobutylsulfinyl)ethyl benzoate
SMILESCC(=O)CCS(=O)CCOC(=O)c1ccccc1
InChIInChI=1S/C13H16O4S/c1-11(14)7-9-18(16)10-8-17-13(15)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
InChIKeyDLRMNEHQHXDDTI-UHFFFAOYSA-N
XLogP1.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-oxobutyl benzoate
CID 10899468
2-benzoyloxyethanesulfinate
CID 57142573
2-benzoyloxyethyl benzoate;ethene
CID 67969171
azane;2-methoxyethyl benzoate
CID 174560204
2-(aminomethoxy)ethyl benzoate
CID 89228347
3-benzoyloxypropanoic acid
CID 21263483
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
propyl acetate;propyl benzoate
CID 123140515
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutylsulfinyl)ethyl benzoate?
The IUPAC name of 2-(3-oxobutylsulfinyl)ethyl benzoate (CID 126605308) is 2-(3-oxobutylsulfinyl)ethyl benzoate.
What is the SMILES notation for 2-(3-oxobutylsulfinyl)ethyl benzoate?
The canonical SMILES for 2-(3-oxobutylsulfinyl)ethyl benzoate is CC(=O)CCS(=O)CCOC(=O)c1ccccc1.
What is the InChIKey of 2-(3-oxobutylsulfinyl)ethyl benzoate?
The InChIKey is DLRMNEHQHXDDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-11(14)7-9-18(16)10-8-17-13(15)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3.
What are the key properties of 2-(3-oxobutylsulfinyl)ethyl benzoate?
2-(3-oxobutylsulfinyl)ethyl benzoate has a molecular weight of 268.33 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutylsulfinyl)ethyl benzoate is sourced from PubChem (CID 126605308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).