[(4-methoxyphenyl)sulfanyl-phosphonomethyl]phosphonic acid

C8H12O7P2S — CID 18515645

IUPAC[(4-methoxyphenyl)sulfanyl-phosphonomethyl]phosphonic acid
SMILESCOc1ccc(SC(P(=O)(O)O)P(=O)(O)O)cc1
InChIInChI=1S/C8H12O7P2S/c1-15-6-2-4-7(5-3-6)18-8(16(9,10)11)17(12,13)14/h2-5,8H,1H3,(H2,9,10,11)(H2,12,13,14)
InChIKeySKSJAPLGBBDPTI-UHFFFAOYSA-N
MW314.19 g/mol
LogP1.43
Rot. Bonds5

About [(4-methoxyphenyl)sulfanyl-phosphonomethyl]phosphonic acid

[(4-methoxyphenyl)sulfanyl-phosphonomethyl]phosphonic acid (PubChem CID 18515645) has the molecular formula C8H12O7P2S and a molecular weight of 314.19 g/mol. Its IUPAC name is [(4-methoxyphenyl)sulfanyl-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(4-methoxyphenyl)sulfanyl-phosphonomethyl]phosphonic acid
PubChem CID18515645
Molecular FormulaC8H12O7P2S
Molecular Weight314.19 g/mol
Exact Mass313.98
IUPAC Name[(4-methoxyphenyl)sulfanyl-phosphonomethyl]phosphonic acid
SMILESCOc1ccc(SC(P(=O)(O)O)P(=O)(O)O)cc1
InChIInChI=1S/C8H12O7P2S/c1-15-6-2-4-7(5-3-6)18-8(16(9,10)11)17(12,13)14/h2-5,8H,1H3,(H2,9,10,11)(H2,12,13,14)
InChIKeySKSJAPLGBBDPTI-UHFFFAOYSA-N
XLogP1.43
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylacetate
CID 132582668
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4-(4-methoxyphenyl)sulfanylpentanehydrazide
CID 63580974
(4-methoxyphenoxy)phosphonamidic acid
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1-(1-chloropropylsulfanyl)-4-methoxybenzene
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4-amino-2-(4-methoxyphenyl)sulfanylbutanoic acid
CID 64695649
(1S,2S)-2-(4-methoxyphenyl)sulfanyl-1,2-diphenylethanol
CID 101428948
(2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid
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2-(4-methoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of [(4-methoxyphenyl)sulfanyl-phosphonomethyl]phosphonic acid?
The IUPAC name of [(4-methoxyphenyl)sulfanyl-phosphonomethyl]phosphonic acid (CID 18515645) is [(4-methoxyphenyl)sulfanyl-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(4-methoxyphenyl)sulfanyl-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(4-methoxyphenyl)sulfanyl-phosphonomethyl]phosphonic acid is COc1ccc(SC(P(=O)(O)O)P(=O)(O)O)cc1.
What is the InChIKey of [(4-methoxyphenyl)sulfanyl-phosphonomethyl]phosphonic acid?
The InChIKey is SKSJAPLGBBDPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O7P2S/c1-15-6-2-4-7(5-3-6)18-8(16(9,10)11)17(12,13)14/h2-5,8H,1H3,(H2,9,10,11)(H2,12,13,14).
What are the key properties of [(4-methoxyphenyl)sulfanyl-phosphonomethyl]phosphonic acid?
[(4-methoxyphenyl)sulfanyl-phosphonomethyl]phosphonic acid has a molecular weight of 314.19 g/mol, XLogP of 1.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methoxyphenyl)sulfanyl-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 18515645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).