2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid

C12H15ClO4S — CID 104539441

IUPAC2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid
SMILESCOCCCCS(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H15ClO4S/c1-17-6-2-3-7-18(16)9-4-5-11(13)10(8-9)12(14)15/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyAJBAPNFKBYRUNU-UHFFFAOYSA-N
MW290.77 g/mol
LogP2.57
Rot. Bonds7

About 2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid

2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid (PubChem CID 104539441) has the molecular formula C12H15ClO4S and a molecular weight of 290.77 g/mol. Its IUPAC name is 2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid
PubChem CID104539441
Molecular FormulaC12H15ClO4S
Molecular Weight290.77 g/mol
Exact Mass290.04
IUPAC Name2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid
SMILESCOCCCCS(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H15ClO4S/c1-17-6-2-3-7-18(16)9-4-5-11(13)10(8-9)12(14)15/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyAJBAPNFKBYRUNU-UHFFFAOYSA-N
XLogP2.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid
CID 103411649
2-bromo-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid
CID 103411648
4-fluoro-3-(4-methoxybutylsulfinyl)benzoic acid
CID 113437078
2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
CID 103013353
5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799
3-carboxy-4-chlorobenzenesulfinate
CID 59706466
2-chloro-5-(cyclopropylmethoxymethylsulfinyl)benzoic acid
CID 106930396
2-chloro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 43141002
2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid
CID 113371874
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid
CID 113371867
methyl 2-chloro-4-ethylsulfinylbenzoate
CID 118419411

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid?
The IUPAC name of 2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid (CID 104539441) is 2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid?
The canonical SMILES for 2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid is COCCCCS(=O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid?
The InChIKey is AJBAPNFKBYRUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4S/c1-17-6-2-3-7-18(16)9-4-5-11(13)10(8-9)12(14)15/h4-5,8H,2-3,6-7H2,1H3,(H,14,15).
What are the key properties of 2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid?
2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid has a molecular weight of 290.77 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid is sourced from PubChem (CID 104539441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).