[hydroxy-[hydroxy(methyl)phosphoryl]-phenylsulfanylmethyl]phosphonic acid

C8H12O6P2S — CID 165045805

IUPAC[hydroxy-[hydroxy(methyl)phosphoryl]-phenylsulfanylmethyl]phosphonic acid
SMILESCP(=O)(O)C(O)(Sc1ccccc1)P(=O)(O)O
InChIInChI=1S/C8H12O6P2S/c1-15(10,11)8(9,16(12,13)14)17-7-5-3-2-4-6-7/h2-6,9H,1H3,(H,10,11)(H2,12,13,14)
InChIKeyCHTBHVLMEPBLAV-UHFFFAOYSA-N
MW298.19 g/mol
LogP1.46
Rot. Bonds4

About [hydroxy-[hydroxy(methyl)phosphoryl]-phenylsulfanylmethyl]phosphonic acid

[hydroxy-[hydroxy(methyl)phosphoryl]-phenylsulfanylmethyl]phosphonic acid (PubChem CID 165045805) has the molecular formula C8H12O6P2S and a molecular weight of 298.19 g/mol. Its IUPAC name is [hydroxy-[hydroxy(methyl)phosphoryl]-phenylsulfanylmethyl]phosphonic acid.

Molecular Properties

Compound Name[hydroxy-[hydroxy(methyl)phosphoryl]-phenylsulfanylmethyl]phosphonic acid
PubChem CID165045805
Molecular FormulaC8H12O6P2S
Molecular Weight298.19 g/mol
Exact Mass297.98
IUPAC Name[hydroxy-[hydroxy(methyl)phosphoryl]-phenylsulfanylmethyl]phosphonic acid
SMILESCP(=O)(O)C(O)(Sc1ccccc1)P(=O)(O)O
InChIInChI=1S/C8H12O6P2S/c1-15(10,11)8(9,16(12,13)14)17-7-5-3-2-4-6-7/h2-6,9H,1H3,(H,10,11)(H2,12,13,14)
InChIKeyCHTBHVLMEPBLAV-UHFFFAOYSA-N
XLogP1.46
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethylbut-3-en-2-ylsulfanylbenzene
CID 14947992
(2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile
CID 131864133
2-phenylsulfanylbutane-1,2,3-triol
CID 57006193
[(E,2S)-2-hydroxy-3-methyl-4-phenylpent-3-en-2-yl]phosphonic acid
CID 152733650
methylphosphonic acid;phenol
CID 175231709
2-methyl-2-phenylsulfanylpropanedinitrile
CID 86164995
[phenylsulfanyl(phosphono)methyl]phosphonic acid
CID 13305339
(1,1,2,2-tetraphenyl-2-phosphonoethyl)phosphonic acid
CID 23199837
methyl(phenyl)phosphinic acid;zinc
CID 66618039
[1,2-bis(methylsulfanyl)-1,2,2-tris(phenylsulfanyl)ethyl]sulfanylbenzene
CID 22765410
2-methyl-2-phenylsulfanylpentan-3-one
CID 13353123
2-phenyl-2,2-bis(phenylsulfanyl)acetic acid
CID 59940318

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[hydroxy(methyl)phosphoryl]-phenylsulfanylmethyl]phosphonic acid?
The IUPAC name of [hydroxy-[hydroxy(methyl)phosphoryl]-phenylsulfanylmethyl]phosphonic acid (CID 165045805) is [hydroxy-[hydroxy(methyl)phosphoryl]-phenylsulfanylmethyl]phosphonic acid.
What is the SMILES notation for [hydroxy-[hydroxy(methyl)phosphoryl]-phenylsulfanylmethyl]phosphonic acid?
The canonical SMILES for [hydroxy-[hydroxy(methyl)phosphoryl]-phenylsulfanylmethyl]phosphonic acid is CP(=O)(O)C(O)(Sc1ccccc1)P(=O)(O)O.
What is the InChIKey of [hydroxy-[hydroxy(methyl)phosphoryl]-phenylsulfanylmethyl]phosphonic acid?
The InChIKey is CHTBHVLMEPBLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6P2S/c1-15(10,11)8(9,16(12,13)14)17-7-5-3-2-4-6-7/h2-6,9H,1H3,(H,10,11)(H2,12,13,14).
What are the key properties of [hydroxy-[hydroxy(methyl)phosphoryl]-phenylsulfanylmethyl]phosphonic acid?
[hydroxy-[hydroxy(methyl)phosphoryl]-phenylsulfanylmethyl]phosphonic acid has a molecular weight of 298.19 g/mol, XLogP of 1.46, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[hydroxy(methyl)phosphoryl]-phenylsulfanylmethyl]phosphonic acid is sourced from PubChem (CID 165045805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).