2-(ethoxymethylsulfinyl)benzoic acid

C10H12O4S — CID 65369158

IUPAC2-(ethoxymethylsulfinyl)benzoic acid
SMILESCCOCS(=O)c1ccccc1C(=O)O
InChIInChI=1S/C10H12O4S/c1-2-14-7-15(13)9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKeyXCVRFVXXRXFKBV-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.49
Rot. Bonds5

About 2-(ethoxymethylsulfinyl)benzoic acid

2-(ethoxymethylsulfinyl)benzoic acid (PubChem CID 65369158) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-(ethoxymethylsulfinyl)benzoic acid.

Molecular Properties

Compound Name2-(ethoxymethylsulfinyl)benzoic acid
PubChem CID65369158
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name2-(ethoxymethylsulfinyl)benzoic acid
SMILESCCOCS(=O)c1ccccc1C(=O)O
InChIInChI=1S/C10H12O4S/c1-2-14-7-15(13)9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKeyXCVRFVXXRXFKBV-UHFFFAOYSA-N
XLogP1.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(S)-butylsulfinyl]benzoic acid
CID 11009661
2-[2-(methylamino)-2-oxoethyl]sulfinylbenzoic acid
CID 60983630
2-methoxysulfinylbenzoic acid
CID 19855526
ethanol;ethoxyethane;2-hydroxybenzoic acid
CID 69130253
2-(2-carboxyphenyl)sulfinylbenzoic acid;manganese
CID 67782178
2-[(3-methoxyphenyl)methylsulfinyl]benzoic acid
CID 60982128
2-[(4-fluorophenyl)methylsulfinyl]benzoic acid
CID 54883693
2-(4-phenylbutylsulfinyl)benzoic acid
CID 114334376
phthalic acid;propanal
CID 160555514
2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
CID 67856140
2-[1-(2-carboxyphenyl)sulfinylethenylsulfinyl]benzoic acid
CID 87961640
2-(2-ethoxyacetyl)oxybenzoic acid
CID 163885904

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethylsulfinyl)benzoic acid?
The IUPAC name of 2-(ethoxymethylsulfinyl)benzoic acid (CID 65369158) is 2-(ethoxymethylsulfinyl)benzoic acid.
What is the SMILES notation for 2-(ethoxymethylsulfinyl)benzoic acid?
The canonical SMILES for 2-(ethoxymethylsulfinyl)benzoic acid is CCOCS(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(ethoxymethylsulfinyl)benzoic acid?
The InChIKey is XCVRFVXXRXFKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-2-14-7-15(13)9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12).
What are the key properties of 2-(ethoxymethylsulfinyl)benzoic acid?
2-(ethoxymethylsulfinyl)benzoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethylsulfinyl)benzoic acid is sourced from PubChem (CID 65369158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).