3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid

C11H14O5S2 — CID 67980695

IUPAC3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid
SMILESCCS(=O)c1c(S(C)(=O)=O)ccc(C(=O)O)c1C
InChIInChI=1S/C11H14O5S2/c1-4-17(14)10-7(2)8(11(12)13)5-6-9(10)18(3,15)16/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyKIWTXSSALAOESC-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.22
Rot. Bonds4

About 3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid

3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid (PubChem CID 67980695) has the molecular formula C11H14O5S2 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid
PubChem CID67980695
Molecular FormulaC11H14O5S2
Molecular Weight290.36 g/mol
Exact Mass290.03
IUPAC Name3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid
SMILESCCS(=O)c1c(S(C)(=O)=O)ccc(C(=O)O)c1C
InChIInChI=1S/C11H14O5S2/c1-4-17(14)10-7(2)8(11(12)13)5-6-9(10)18(3,15)16/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyKIWTXSSALAOESC-UHFFFAOYSA-N
XLogP1.22
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid?
The IUPAC name of 3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid (CID 67980695) is 3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid?
The canonical SMILES for 3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid is CCS(=O)c1c(S(C)(=O)=O)ccc(C(=O)O)c1C.
What is the InChIKey of 3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid?
The InChIKey is KIWTXSSALAOESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S2/c1-4-17(14)10-7(2)8(11(12)13)5-6-9(10)18(3,15)16/h5-6H,4H2,1-3H3,(H,12,13).
What are the key properties of 3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid?
3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfinyl-2-methyl-4-methylsulfonylbenzoic acid is sourced from PubChem (CID 67980695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).