[phosphanyl(sulfanyl)methyl] 2-hydroxy-4-methoxybenzoate

C9H11O4PS — CID 143623658

IUPAC[phosphanyl(sulfanyl)methyl] 2-hydroxy-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(P)S)c(O)c1
InChIInChI=1S/C9H11O4PS/c1-12-5-2-3-6(7(10)4-5)8(11)13-9(14)15/h2-4,9-10,15H,14H2,1H3
InChIKeyGNROMVNFRGTDIN-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.65
Rot. Bonds3

About [phosphanyl(sulfanyl)methyl] 2-hydroxy-4-methoxybenzoate

[phosphanyl(sulfanyl)methyl] 2-hydroxy-4-methoxybenzoate (PubChem CID 143623658) has the molecular formula C9H11O4PS and a molecular weight of 246.22 g/mol. Its IUPAC name is [phosphanyl(sulfanyl)methyl] 2-hydroxy-4-methoxybenzoate.

Molecular Properties

Compound Name[phosphanyl(sulfanyl)methyl] 2-hydroxy-4-methoxybenzoate
PubChem CID143623658
Molecular FormulaC9H11O4PS
Molecular Weight246.22 g/mol
Exact Mass246.01
IUPAC Name[phosphanyl(sulfanyl)methyl] 2-hydroxy-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(P)S)c(O)c1
InChIInChI=1S/C9H11O4PS/c1-12-5-2-3-6(7(10)4-5)8(11)13-9(14)15/h2-4,9-10,15H,14H2,1H3
InChIKeyGNROMVNFRGTDIN-UHFFFAOYSA-N
XLogP1.65
TPSA55.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;2-hydroxy-4-methoxy-N,N-dimethylbenzamide
CID 144990982
[(E)-but-2-enyl] 2-hydroxy-4-methoxybenzoate
CID 55562993
propan-2-yl 2-hydroxy-5-methoxybenzoate
CID 60731005
(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 8569
1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
CID 14018354
(2-hydroxy-4-methoxyphenyl)-oxomethanesulfonic acid
CID 141261385
diethyl-[2-(2-hydroxy-4-methoxybenzoyl)oxyethyl]azanium chloride
CID 44668198
N-(1-aminobutan-2-yl)-2-hydroxy-4-methoxybenzamide
CID 63754997
(5-methyl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methoxybenzoate
CID 8945252
N-(1-amino-1-hydroxyiminopropan-2-yl)-2-hydroxy-4-methoxy-N-methylbenzamide
CID 76928324
2-hydroxy-N-[4-[(2-hydroxy-4-methoxybenzoyl)amino]phenyl]-4-methoxybenzamide
CID 23249025
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate
CID 30031214

Frequently Asked Questions

What is the IUPAC name of [phosphanyl(sulfanyl)methyl] 2-hydroxy-4-methoxybenzoate?
The IUPAC name of [phosphanyl(sulfanyl)methyl] 2-hydroxy-4-methoxybenzoate (CID 143623658) is [phosphanyl(sulfanyl)methyl] 2-hydroxy-4-methoxybenzoate.
What is the SMILES notation for [phosphanyl(sulfanyl)methyl] 2-hydroxy-4-methoxybenzoate?
The canonical SMILES for [phosphanyl(sulfanyl)methyl] 2-hydroxy-4-methoxybenzoate is COc1ccc(C(=O)OC(P)S)c(O)c1.
What is the InChIKey of [phosphanyl(sulfanyl)methyl] 2-hydroxy-4-methoxybenzoate?
The InChIKey is GNROMVNFRGTDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O4PS/c1-12-5-2-3-6(7(10)4-5)8(11)13-9(14)15/h2-4,9-10,15H,14H2,1H3.
What are the key properties of [phosphanyl(sulfanyl)methyl] 2-hydroxy-4-methoxybenzoate?
[phosphanyl(sulfanyl)methyl] 2-hydroxy-4-methoxybenzoate has a molecular weight of 246.22 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [phosphanyl(sulfanyl)methyl] 2-hydroxy-4-methoxybenzoate is sourced from PubChem (CID 143623658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).