(2-hydroxy-2,2-diphosphonoethyl)-dimethylsulfanium

C4H13O7P2S+ — CID 16750060

IUPAC(2-hydroxy-2,2-diphosphonoethyl)-dimethylsulfanium
SMILESC[S+](C)CC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H12O7P2S/c1-14(2)3-4(5,12(6,7)8)13(9,10)11/h5H,3H2,1-2H3,(H3-,6,7,8,9,10,11)/p+1
InChIKeyJAYKFPQXXHDSSF-UHFFFAOYSA-O
MW267.16 g/mol
LogP-1.13
Rot. Bonds4

About (2-hydroxy-2,2-diphosphonoethyl)-dimethylsulfanium

(2-hydroxy-2,2-diphosphonoethyl)-dimethylsulfanium (PubChem CID 16750060) has the molecular formula C4H13O7P2S+ and a molecular weight of 267.16 g/mol. Its IUPAC name is (2-hydroxy-2,2-diphosphonoethyl)-dimethylsulfanium.

Molecular Properties

Compound Name(2-hydroxy-2,2-diphosphonoethyl)-dimethylsulfanium
PubChem CID16750060
Molecular FormulaC4H13O7P2S+
Molecular Weight267.16 g/mol
Exact Mass266.99
IUPAC Name(2-hydroxy-2,2-diphosphonoethyl)-dimethylsulfanium
SMILESC[S+](C)CC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H12O7P2S/c1-14(2)3-4(5,12(6,7)8)13(9,10)11/h5H,3H2,1-2H3,(H3-,6,7,8,9,10,11)/p+1
InChIKeyJAYKFPQXXHDSSF-UHFFFAOYSA-O
XLogP-1.13
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 5-1.13
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

[2-(dimethylamino)-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 10955930
ethylphosphonic acid;(1-hydroxy-1-phosphonopropyl)phosphonic acid
CID 162206462
disodium;(1-hydroxy-1-phosphonatopropyl)phosphonic acid
CID 133053613
(1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid
CID 146589445
(1-dimethoxyphosphoryl-1,2-dihydroxyethyl)phosphonic acid
CID 54221090
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
[1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid
CID 22164393
[1-[aminooxy(hydroxy)phosphoryl]-1-hydroxypropyl]phosphonic acid
CID 88638085
[1-hydroxy-2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phosphonoethyl]phosphonic acid
CID 88540379
[6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid
CID 167049994
(2,4-dihydroxy-4-phosphonopentan-2-yl)phosphonic acid
CID 14325355
calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 173126792

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2,2-diphosphonoethyl)-dimethylsulfanium?
The IUPAC name of (2-hydroxy-2,2-diphosphonoethyl)-dimethylsulfanium (CID 16750060) is (2-hydroxy-2,2-diphosphonoethyl)-dimethylsulfanium.
What is the SMILES notation for (2-hydroxy-2,2-diphosphonoethyl)-dimethylsulfanium?
The canonical SMILES for (2-hydroxy-2,2-diphosphonoethyl)-dimethylsulfanium is C[S+](C)CC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (2-hydroxy-2,2-diphosphonoethyl)-dimethylsulfanium?
The InChIKey is JAYKFPQXXHDSSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H12O7P2S/c1-14(2)3-4(5,12(6,7)8)13(9,10)11/h5H,3H2,1-2H3,(H3-,6,7,8,9,10,11)/p+1.
What are the key properties of (2-hydroxy-2,2-diphosphonoethyl)-dimethylsulfanium?
(2-hydroxy-2,2-diphosphonoethyl)-dimethylsulfanium has a molecular weight of 267.16 g/mol, XLogP of -1.13, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2,2-diphosphonoethyl)-dimethylsulfanium is sourced from PubChem (CID 16750060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).