3-[2-(2-methoxy-2-oxoethyl)sulfonylethoxy]benzoic acid

C12H14O7S — CID 43617875

IUPAC3-[2-(2-methoxy-2-oxoethyl)sulfonylethoxy]benzoic acid
SMILESCOC(=O)CS(=O)(=O)CCOc1cccc(C(=O)O)c1
InChIInChI=1S/C12H14O7S/c1-18-11(13)8-20(16,17)6-5-19-10-4-2-3-9(7-10)12(14)15/h2-4,7H,5-6,8H2,1H3,(H,14,15)
InChIKeyZXPSOJWPCMZNFF-UHFFFAOYSA-N
MW302.30 g/mol
LogP0.35
Rot. Bonds7

About 3-[2-(2-methoxy-2-oxoethyl)sulfonylethoxy]benzoic acid

3-[2-(2-methoxy-2-oxoethyl)sulfonylethoxy]benzoic acid (PubChem CID 43617875) has the molecular formula C12H14O7S and a molecular weight of 302.30 g/mol. Its IUPAC name is 3-[2-(2-methoxy-2-oxoethyl)sulfonylethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-methoxy-2-oxoethyl)sulfonylethoxy]benzoic acid
PubChem CID43617875
Molecular FormulaC12H14O7S
Molecular Weight302.30 g/mol
Exact Mass302.05
IUPAC Name3-[2-(2-methoxy-2-oxoethyl)sulfonylethoxy]benzoic acid
SMILESCOC(=O)CS(=O)(=O)CCOc1cccc(C(=O)O)c1
InChIInChI=1S/C12H14O7S/c1-18-11(13)8-20(16,17)6-5-19-10-4-2-3-9(7-10)12(14)15/h2-4,7H,5-6,8H2,1H3,(H,14,15)
InChIKeyZXPSOJWPCMZNFF-UHFFFAOYSA-N
XLogP0.35
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 107746545
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3-[3-(2-methoxyethoxy)propoxy]benzoic acid
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3-[2-(propylamino)ethoxy]benzoic acid
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1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one
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3-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 43807796
3-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 63891368
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
1-[3-(2-methylsulfonylethoxy)phenyl]ethanone
CID 60917043
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
3-[2-(1-methoxyethoxy)ethoxy]benzoic acid
CID 18784841

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxy-2-oxoethyl)sulfonylethoxy]benzoic acid?
The IUPAC name of 3-[2-(2-methoxy-2-oxoethyl)sulfonylethoxy]benzoic acid (CID 43617875) is 3-[2-(2-methoxy-2-oxoethyl)sulfonylethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(2-methoxy-2-oxoethyl)sulfonylethoxy]benzoic acid?
The canonical SMILES for 3-[2-(2-methoxy-2-oxoethyl)sulfonylethoxy]benzoic acid is COC(=O)CS(=O)(=O)CCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(2-methoxy-2-oxoethyl)sulfonylethoxy]benzoic acid?
The InChIKey is ZXPSOJWPCMZNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7S/c1-18-11(13)8-20(16,17)6-5-19-10-4-2-3-9(7-10)12(14)15/h2-4,7H,5-6,8H2,1H3,(H,14,15).
What are the key properties of 3-[2-(2-methoxy-2-oxoethyl)sulfonylethoxy]benzoic acid?
3-[2-(2-methoxy-2-oxoethyl)sulfonylethoxy]benzoic acid has a molecular weight of 302.30 g/mol, XLogP of 0.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxy-2-oxoethyl)sulfonylethoxy]benzoic acid is sourced from PubChem (CID 43617875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).