methyl 3-(trimethyl-λ4-sulfanyl)propyl hydrogen phosphate

C7H19O4PS — CID 146177278

IUPACmethyl 3-(trimethyl-λ4-sulfanyl)propyl hydrogen phosphate
SMILESCOP(=O)(O)OCCCS(C)(C)C
InChIInChI=1S/C7H19O4PS/c1-10-12(8,9)11-6-5-7-13(2,3)4/h5-7H2,1-4H3,(H,8,9)
InChIKeyQVCOWWJQCCTDMR-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.83
Rot. Bonds6

About methyl 3-(trimethyl-λ4-sulfanyl)propyl hydrogen phosphate

methyl 3-(trimethyl-λ4-sulfanyl)propyl hydrogen phosphate (PubChem CID 146177278) has the molecular formula C7H19O4PS and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl 3-(trimethyl-λ4-sulfanyl)propyl hydrogen phosphate.

Molecular Properties

Compound Namemethyl 3-(trimethyl-λ4-sulfanyl)propyl hydrogen phosphate
PubChem CID146177278
Molecular FormulaC7H19O4PS
Molecular Weight230.27 g/mol
Exact Mass230.07
IUPAC Namemethyl 3-(trimethyl-λ4-sulfanyl)propyl hydrogen phosphate
SMILESCOP(=O)(O)OCCCS(C)(C)C
InChIInChI=1S/C7H19O4PS/c1-10-12(8,9)11-6-5-7-13(2,3)4/h5-7H2,1-4H3,(H,8,9)
InChIKeyQVCOWWJQCCTDMR-UHFFFAOYSA-N
XLogP1.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(trimethyl-λ4-sulfanyl)propyl hydrogen phosphate?
The IUPAC name of methyl 3-(trimethyl-λ4-sulfanyl)propyl hydrogen phosphate (CID 146177278) is methyl 3-(trimethyl-λ4-sulfanyl)propyl hydrogen phosphate.
What is the SMILES notation for methyl 3-(trimethyl-λ4-sulfanyl)propyl hydrogen phosphate?
The canonical SMILES for methyl 3-(trimethyl-λ4-sulfanyl)propyl hydrogen phosphate is COP(=O)(O)OCCCS(C)(C)C.
What is the InChIKey of methyl 3-(trimethyl-λ4-sulfanyl)propyl hydrogen phosphate?
The InChIKey is QVCOWWJQCCTDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H19O4PS/c1-10-12(8,9)11-6-5-7-13(2,3)4/h5-7H2,1-4H3,(H,8,9).
What are the key properties of methyl 3-(trimethyl-λ4-sulfanyl)propyl hydrogen phosphate?
methyl 3-(trimethyl-λ4-sulfanyl)propyl hydrogen phosphate has a molecular weight of 230.27 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trimethyl-λ4-sulfanyl)propyl hydrogen phosphate is sourced from PubChem (CID 146177278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).