2,4-diethyl-3-[(S)-2-methoxyethylsulfinyl]benzoic acid

C14H20O4S — CID 125468406

IUPAC2,4-diethyl-3-[(S)-2-methoxyethylsulfinyl]benzoic acid
SMILESCCc1ccc(C(=O)O)c(CC)c1[S@@](=O)CCOC
InChIInChI=1S/C14H20O4S/c1-4-10-6-7-12(14(15)16)11(5-2)13(10)19(17)9-8-18-3/h6-7H,4-5,8-9H2,1-3H3,(H,15,16)/t19-/m0/s1
InChIKeyQLMIVTQQSBJFMM-IBGZPJMESA-N
MW284.38 g/mol
LogP2.26
Rot. Bonds7

About 2,4-diethyl-3-[(S)-2-methoxyethylsulfinyl]benzoic acid

2,4-diethyl-3-[(S)-2-methoxyethylsulfinyl]benzoic acid (PubChem CID 125468406) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2,4-diethyl-3-[(S)-2-methoxyethylsulfinyl]benzoic acid.

Molecular Properties

Compound Name2,4-diethyl-3-[(S)-2-methoxyethylsulfinyl]benzoic acid
PubChem CID125468406
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name2,4-diethyl-3-[(S)-2-methoxyethylsulfinyl]benzoic acid
SMILESCCc1ccc(C(=O)O)c(CC)c1[S@@](=O)CCOC
InChIInChI=1S/C14H20O4S/c1-4-10-6-7-12(14(15)16)11(5-2)13(10)19(17)9-8-18-3/h6-7H,4-5,8-9H2,1-3H3,(H,15,16)/t19-/m0/s1
InChIKeyQLMIVTQQSBJFMM-IBGZPJMESA-N
XLogP2.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-diethyl-3-[(S)-2-methoxyethylsulfinyl]benzoic acid?
The IUPAC name of 2,4-diethyl-3-[(S)-2-methoxyethylsulfinyl]benzoic acid (CID 125468406) is 2,4-diethyl-3-[(S)-2-methoxyethylsulfinyl]benzoic acid.
What is the SMILES notation for 2,4-diethyl-3-[(S)-2-methoxyethylsulfinyl]benzoic acid?
The canonical SMILES for 2,4-diethyl-3-[(S)-2-methoxyethylsulfinyl]benzoic acid is CCc1ccc(C(=O)O)c(CC)c1[S@@](=O)CCOC.
What is the InChIKey of 2,4-diethyl-3-[(S)-2-methoxyethylsulfinyl]benzoic acid?
The InChIKey is QLMIVTQQSBJFMM-IBGZPJMESA-N. The full InChI is InChI=1S/C14H20O4S/c1-4-10-6-7-12(14(15)16)11(5-2)13(10)19(17)9-8-18-3/h6-7H,4-5,8-9H2,1-3H3,(H,15,16)/t19-/m0/s1.
What are the key properties of 2,4-diethyl-3-[(S)-2-methoxyethylsulfinyl]benzoic acid?
2,4-diethyl-3-[(S)-2-methoxyethylsulfinyl]benzoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethyl-3-[(S)-2-methoxyethylsulfinyl]benzoic acid is sourced from PubChem (CID 125468406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).