(3-hydroxy-3,3-diphosphonopropyl)-methyl-(2-phenylethyl)sulfanium

C12H21O7P2S+ — CID 23730129

IUPAC(3-hydroxy-3,3-diphosphonopropyl)-methyl-(2-phenylethyl)sulfanium
SMILESC[S+](CCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H20O7P2S/c1-22(9-7-11-5-3-2-4-6-11)10-8-12(13,20(14,15)16)21(17,18)19/h2-6,13H,7-10H2,1H3,(H3-,14,15,16,17,18,19)/p+1
InChIKeyZNWFNTJFZXDICP-UHFFFAOYSA-O
MW371.31 g/mol
LogP0.87
Rot. Bonds8

About (3-hydroxy-3,3-diphosphonopropyl)-methyl-(2-phenylethyl)sulfanium

(3-hydroxy-3,3-diphosphonopropyl)-methyl-(2-phenylethyl)sulfanium (PubChem CID 23730129) has the molecular formula C12H21O7P2S+ and a molecular weight of 371.31 g/mol. Its IUPAC name is (3-hydroxy-3,3-diphosphonopropyl)-methyl-(2-phenylethyl)sulfanium.

Molecular Properties

Compound Name(3-hydroxy-3,3-diphosphonopropyl)-methyl-(2-phenylethyl)sulfanium
PubChem CID23730129
Molecular FormulaC12H21O7P2S+
Molecular Weight371.31 g/mol
Exact Mass371.05
IUPAC Name(3-hydroxy-3,3-diphosphonopropyl)-methyl-(2-phenylethyl)sulfanium
SMILESC[S+](CCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H20O7P2S/c1-22(9-7-11-5-3-2-4-6-11)10-8-12(13,20(14,15)16)21(17,18)19/h2-6,13H,7-10H2,1H3,(H3-,14,15,16,17,18,19)/p+1
InChIKeyZNWFNTJFZXDICP-UHFFFAOYSA-O
XLogP0.87
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 6331790
CID 6331790
[3-(5-amino-1-benzyltriazol-4-yl)-1-hydroxy-1-phosphonopropyl]phosphonic acid
CID 21284785
hydroxy-[1-hydroxy-2-[methyl(3-phenoxypropyl)sulfonio]-1-phosphonoethyl]phosphinate
CID 23730009
[3-ethyl-1-hydroxy-6-phenyl-1-phosphono-3-(1H-pyrrol-2-yl)hexyl]phosphonic acid
CID 57256807
[hydroxy(2-phenylethyl)phosphoryl]formic acid
CID 69405500
2-methyl-1,4-diphenylbutan-2-ol
CID 103642101
2-phenylethylbenzene;phosphono dihydrogen phosphate
CID 174463104
(2-bromo-2-oxoethyl)-methyl-(3-phenylpropyl)sulfanium
CID 87514807
[(1S)-1-hydroxy-2-methylpropyl]-(2-phenylethyl)phosphinic acid
CID 949317
2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569
2-hydroxy-2-methyl-4-phenylbutanal
CID 10241365
benzylbenzene;phosphoric acid
CID 161249494

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3,3-diphosphonopropyl)-methyl-(2-phenylethyl)sulfanium?
The IUPAC name of (3-hydroxy-3,3-diphosphonopropyl)-methyl-(2-phenylethyl)sulfanium (CID 23730129) is (3-hydroxy-3,3-diphosphonopropyl)-methyl-(2-phenylethyl)sulfanium.
What is the SMILES notation for (3-hydroxy-3,3-diphosphonopropyl)-methyl-(2-phenylethyl)sulfanium?
The canonical SMILES for (3-hydroxy-3,3-diphosphonopropyl)-methyl-(2-phenylethyl)sulfanium is C[S+](CCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (3-hydroxy-3,3-diphosphonopropyl)-methyl-(2-phenylethyl)sulfanium?
The InChIKey is ZNWFNTJFZXDICP-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H20O7P2S/c1-22(9-7-11-5-3-2-4-6-11)10-8-12(13,20(14,15)16)21(17,18)19/h2-6,13H,7-10H2,1H3,(H3-,14,15,16,17,18,19)/p+1.
What are the key properties of (3-hydroxy-3,3-diphosphonopropyl)-methyl-(2-phenylethyl)sulfanium?
(3-hydroxy-3,3-diphosphonopropyl)-methyl-(2-phenylethyl)sulfanium has a molecular weight of 371.31 g/mol, XLogP of 0.87, 8 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3,3-diphosphonopropyl)-methyl-(2-phenylethyl)sulfanium is sourced from PubChem (CID 23730129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).