2-[(3-dimethoxyphosphorylsulfanyl-4-methoxyphenyl)methylsulfinyl]acetic acid

C12H17O7PS2 — CID 67103231

IUPAC2-[(3-dimethoxyphosphorylsulfanyl-4-methoxyphenyl)methylsulfinyl]acetic acid
SMILESCOc1ccc(CS(=O)CC(=O)O)cc1SP(=O)(OC)OC
InChIInChI=1S/C12H17O7PS2/c1-17-10-5-4-9(7-22(16)8-12(13)14)6-11(10)21-20(15,18-2)19-3/h4-6H,7-8H2,1-3H3,(H,13,14)
InChIKeyIDGJHLWMGBYUFV-UHFFFAOYSA-N
MW368.37 g/mol
LogP2.52
Rot. Bonds9

About 2-[(3-dimethoxyphosphorylsulfanyl-4-methoxyphenyl)methylsulfinyl]acetic acid

2-[(3-dimethoxyphosphorylsulfanyl-4-methoxyphenyl)methylsulfinyl]acetic acid (PubChem CID 67103231) has the molecular formula C12H17O7PS2 and a molecular weight of 368.37 g/mol. Its IUPAC name is 2-[(3-dimethoxyphosphorylsulfanyl-4-methoxyphenyl)methylsulfinyl]acetic acid.

Molecular Properties

Compound Name2-[(3-dimethoxyphosphorylsulfanyl-4-methoxyphenyl)methylsulfinyl]acetic acid
PubChem CID67103231
Molecular FormulaC12H17O7PS2
Molecular Weight368.37 g/mol
Exact Mass368.02
IUPAC Name2-[(3-dimethoxyphosphorylsulfanyl-4-methoxyphenyl)methylsulfinyl]acetic acid
SMILESCOc1ccc(CS(=O)CC(=O)O)cc1SP(=O)(OC)OC
InChIInChI=1S/C12H17O7PS2/c1-17-10-5-4-9(7-22(16)8-12(13)14)6-11(10)21-20(15,18-2)19-3/h4-6H,7-8H2,1-3H3,(H,13,14)
InChIKeyIDGJHLWMGBYUFV-UHFFFAOYSA-N
XLogP2.52
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]acetic acid
CID 60983231
2-[(4-cyanophenyl)methylsulfinyl]acetic acid
CID 60982325
5-[(3,4-dimethoxyphenyl)methylsulfinylmethyl]-1,2,3-trimethoxybenzene
CID 10595940
2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 54970697
2-[(S)-[4-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]acetic acid
CID 129364945
3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 60982858
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
2-(5-ethyl-2-methoxyphenyl)sulfanyl-2-methylpropanoic acid
CID 116852188
[5-(benzylsulfinylmethyl)-2-methoxyphenyl]methanamine
CID 81329220
3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109681
2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene
CID 130611614
(4-amino-3-methoxyphenyl)methanesulfinic acid
CID 89243186

Frequently Asked Questions

What is the IUPAC name of 2-[(3-dimethoxyphosphorylsulfanyl-4-methoxyphenyl)methylsulfinyl]acetic acid?
The IUPAC name of 2-[(3-dimethoxyphosphorylsulfanyl-4-methoxyphenyl)methylsulfinyl]acetic acid (CID 67103231) is 2-[(3-dimethoxyphosphorylsulfanyl-4-methoxyphenyl)methylsulfinyl]acetic acid.
What is the SMILES notation for 2-[(3-dimethoxyphosphorylsulfanyl-4-methoxyphenyl)methylsulfinyl]acetic acid?
The canonical SMILES for 2-[(3-dimethoxyphosphorylsulfanyl-4-methoxyphenyl)methylsulfinyl]acetic acid is COc1ccc(CS(=O)CC(=O)O)cc1SP(=O)(OC)OC.
What is the InChIKey of 2-[(3-dimethoxyphosphorylsulfanyl-4-methoxyphenyl)methylsulfinyl]acetic acid?
The InChIKey is IDGJHLWMGBYUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O7PS2/c1-17-10-5-4-9(7-22(16)8-12(13)14)6-11(10)21-20(15,18-2)19-3/h4-6H,7-8H2,1-3H3,(H,13,14).
What are the key properties of 2-[(3-dimethoxyphosphorylsulfanyl-4-methoxyphenyl)methylsulfinyl]acetic acid?
2-[(3-dimethoxyphosphorylsulfanyl-4-methoxyphenyl)methylsulfinyl]acetic acid has a molecular weight of 368.37 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-dimethoxyphosphorylsulfanyl-4-methoxyphenyl)methylsulfinyl]acetic acid is sourced from PubChem (CID 67103231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).