butanoyloxy(phenyl)methanesulfinic acid

C11H14O4S — CID 175283341

IUPACbutanoyloxy(phenyl)methanesulfinic acid
SMILESCCCC(=O)OC(c1ccccc1)S(=O)O
InChIInChI=1S/C11H14O4S/c1-2-6-10(12)15-11(16(13)14)9-7-4-3-5-8-9/h3-5,7-8,11H,2,6H2,1H3,(H,13,14)
InChIKeyAQASQDFLYRRSRL-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.25
Rot. Bonds5

About butanoyloxy(phenyl)methanesulfinic acid

butanoyloxy(phenyl)methanesulfinic acid (PubChem CID 175283341) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is butanoyloxy(phenyl)methanesulfinic acid.

Molecular Properties

Compound Namebutanoyloxy(phenyl)methanesulfinic acid
PubChem CID175283341
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Namebutanoyloxy(phenyl)methanesulfinic acid
SMILESCCCC(=O)OC(c1ccccc1)S(=O)O
InChIInChI=1S/C11H14O4S/c1-2-6-10(12)15-11(16(13)14)9-7-4-3-5-8-9/h3-5,7-8,11H,2,6H2,1H3,(H,13,14)
InChIKeyAQASQDFLYRRSRL-UHFFFAOYSA-N
XLogP2.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butanoyloxy(phenyl)methanesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methane;1-phenylethyl butanoate
CID 175131064
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
(3-chloro-1-phenylpropyl) butanoate
CID 11230207
diphenoxymethyl butanoate
CID 66798097
butanoyloxy(triphenyl)phosphanium
CID 57167471
1-phenylpropyl butaneperoxoate
CID 174751754
benzhydryl hexacosanoate
CID 23119643
[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate
CID 11266404
2,3-di(butanoyloxy)propyl 2-phenylbutanoate
CID 141243822
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] butanoate
CID 7796632
[(1R)-2-chloro-1-phenylethyl] pentanoate
CID 71352661
[(1R)-1-(2-chlorophenyl)ethyl] butanoate
CID 141384028

Frequently Asked Questions

What is the IUPAC name of butanoyloxy(phenyl)methanesulfinic acid?
The IUPAC name of butanoyloxy(phenyl)methanesulfinic acid (CID 175283341) is butanoyloxy(phenyl)methanesulfinic acid.
What is the SMILES notation for butanoyloxy(phenyl)methanesulfinic acid?
The canonical SMILES for butanoyloxy(phenyl)methanesulfinic acid is CCCC(=O)OC(c1ccccc1)S(=O)O.
What is the InChIKey of butanoyloxy(phenyl)methanesulfinic acid?
The InChIKey is AQASQDFLYRRSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-2-6-10(12)15-11(16(13)14)9-7-4-3-5-8-9/h3-5,7-8,11H,2,6H2,1H3,(H,13,14).
What are the key properties of butanoyloxy(phenyl)methanesulfinic acid?
butanoyloxy(phenyl)methanesulfinic acid has a molecular weight of 242.30 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyloxy(phenyl)methanesulfinic acid is sourced from PubChem (CID 175283341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).