4-(4-diethoxyphosphorylbutylsulfanyl)benzoic acid

C15H23O5PS — CID 101037016

IUPAC4-(4-diethoxyphosphorylbutylsulfanyl)benzoic acid
SMILESCCOP(=O)(CCCCSc1ccc(C(=O)O)cc1)OCC
InChIInChI=1S/C15H23O5PS/c1-3-19-21(18,20-4-2)11-5-6-12-22-14-9-7-13(8-10-14)15(16)17/h7-10H,3-6,11-12H2,1-2H3,(H,16,17)
InChIKeySHWKGCARRGHHOE-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.52
Rot. Bonds11

About 4-(4-diethoxyphosphorylbutylsulfanyl)benzoic acid

4-(4-diethoxyphosphorylbutylsulfanyl)benzoic acid (PubChem CID 101037016) has the molecular formula C15H23O5PS and a molecular weight of 346.38 g/mol. Its IUPAC name is 4-(4-diethoxyphosphorylbutylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-(4-diethoxyphosphorylbutylsulfanyl)benzoic acid
PubChem CID101037016
Molecular FormulaC15H23O5PS
Molecular Weight346.38 g/mol
Exact Mass346.10
IUPAC Name4-(4-diethoxyphosphorylbutylsulfanyl)benzoic acid
SMILESCCOP(=O)(CCCCSc1ccc(C(=O)O)cc1)OCC
InChIInChI=1S/C15H23O5PS/c1-3-19-21(18,20-4-2)11-5-6-12-22-14-9-7-13(8-10-14)15(16)17/h7-10H,3-6,11-12H2,1-2H3,(H,16,17)
InChIKeySHWKGCARRGHHOE-UHFFFAOYSA-N
XLogP4.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid
CID 43169843
4-(4-butylsulfanylphenyl)benzoic acid
CID 70387556
4-[[ethoxy(propoxy)phosphoryl]methylphosphanyl]benzoic acid
CID 142199476
1-diethoxyphosphoryl-4-phenylsulfanylbutan-2-one
CID 10860046
4-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 60917284
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
8-diethoxyphosphoryloctan-1-ol
CID 10515886
acetaldehyde;4-(4-methoxyhexylsulfanyl)benzoic acid
CID 158116103
4-(2,2-diethoxyethylsulfanyl)benzoic acid
CID 80503201
4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid
CID 63099439
4-(2-aminoethylsulfanyl)benzoic acid;hydrochloride
CID 174768545

Frequently Asked Questions

What is the IUPAC name of 4-(4-diethoxyphosphorylbutylsulfanyl)benzoic acid?
The IUPAC name of 4-(4-diethoxyphosphorylbutylsulfanyl)benzoic acid (CID 101037016) is 4-(4-diethoxyphosphorylbutylsulfanyl)benzoic acid.
What is the SMILES notation for 4-(4-diethoxyphosphorylbutylsulfanyl)benzoic acid?
The canonical SMILES for 4-(4-diethoxyphosphorylbutylsulfanyl)benzoic acid is CCOP(=O)(CCCCSc1ccc(C(=O)O)cc1)OCC.
What is the InChIKey of 4-(4-diethoxyphosphorylbutylsulfanyl)benzoic acid?
The InChIKey is SHWKGCARRGHHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23O5PS/c1-3-19-21(18,20-4-2)11-5-6-12-22-14-9-7-13(8-10-14)15(16)17/h7-10H,3-6,11-12H2,1-2H3,(H,16,17).
What are the key properties of 4-(4-diethoxyphosphorylbutylsulfanyl)benzoic acid?
4-(4-diethoxyphosphorylbutylsulfanyl)benzoic acid has a molecular weight of 346.38 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-diethoxyphosphorylbutylsulfanyl)benzoic acid is sourced from PubChem (CID 101037016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).