3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid

C13H16O4S — CID 107753094

IUPAC3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid
SMILESCC1OCCC1S(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C13H16O4S/c1-9-12(5-6-17-9)18(16)8-10-3-2-4-11(7-10)13(14)15/h2-4,7,9,12H,5-6,8H2,1H3,(H,14,15)
InChIKeyKOGYJEIZGPLMQN-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.81
Rot. Bonds4

About 3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid

3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid (PubChem CID 107753094) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid
PubChem CID107753094
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid
SMILESCC1OCCC1S(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C13H16O4S/c1-9-12(5-6-17-9)18(16)8-10-3-2-4-11(7-10)13(14)15/h2-4,7,9,12H,5-6,8H2,1H3,(H,14,15)
InChIKeyKOGYJEIZGPLMQN-UHFFFAOYSA-N
XLogP1.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
CID 82739387
3-[(2-methyloxolan-3-yl)sulfanylmethyl]benzoic acid
CID 107746125
2-bromo-5-[(2-methyloxolan-3-yl)sulfinylmethyl]aniline
CID 107753508
3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid
CID 82725233
3-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]benzoic acid
CID 79750692
3-[(2-methyloxolan-3-yl)sulfinylmethyl]-1-benzofuran-2-carboxylic acid
CID 107753106
benzyl 2-methyl-3-(2-methyloxolan-3-yl)sulfinylpropanoate
CID 107753081
1-[4-methoxy-3-[(2-methyloxolan-3-yl)sulfinylmethyl]phenyl]ethanone
CID 103846375
3-[2-[(2-methyloxan-4-yl)amino]-2-oxoethyl]benzoic acid
CID 120550350
4-[(2-methyloxolan-3-yl)sulfinylmethyl]pyrimidine-5-carboxylic acid
CID 107753111
2,2-dimethyl-3-(2-methyloxolan-3-yl)sulfinylpropanoic acid
CID 107753126
3,3-dimethyl-1-(2-methyloxolan-3-yl)sulfinylbutan-2-one
CID 107764349

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid?
The IUPAC name of 3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid (CID 107753094) is 3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid.
What is the SMILES notation for 3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid?
The canonical SMILES for 3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid is CC1OCCC1S(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid?
The InChIKey is KOGYJEIZGPLMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9-12(5-6-17-9)18(16)8-10-3-2-4-11(7-10)13(14)15/h2-4,7,9,12H,5-6,8H2,1H3,(H,14,15).
What are the key properties of 3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid?
3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid has a molecular weight of 268.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyloxolan-3-yl)sulfinylmethyl]benzoic acid is sourced from PubChem (CID 107753094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).