methyl(6-sulfanylhexoxy)phosphinic acid

C7H17O3PS — CID 59539997

IUPACmethyl(6-sulfanylhexoxy)phosphinic acid
SMILESCP(=O)(O)OCCCCCCS
InChIInChI=1S/C7H17O3PS/c1-11(8,9)10-6-4-2-3-5-7-12/h12H,2-7H2,1H3,(H,8,9)
InChIKeyNFPPGAKMRQQSNA-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.31
Rot. Bonds7

About methyl(6-sulfanylhexoxy)phosphinic acid

methyl(6-sulfanylhexoxy)phosphinic acid (PubChem CID 59539997) has the molecular formula C7H17O3PS and a molecular weight of 212.25 g/mol. Its IUPAC name is methyl(6-sulfanylhexoxy)phosphinic acid.

Molecular Properties

Compound Namemethyl(6-sulfanylhexoxy)phosphinic acid
PubChem CID59539997
Molecular FormulaC7H17O3PS
Molecular Weight212.25 g/mol
Exact Mass212.06
IUPAC Namemethyl(6-sulfanylhexoxy)phosphinic acid
SMILESCP(=O)(O)OCCCCCCS
InChIInChI=1S/C7H17O3PS/c1-11(8,9)10-6-4-2-3-5-7-12/h12H,2-7H2,1H3,(H,8,9)
InChIKeyNFPPGAKMRQQSNA-UHFFFAOYSA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

34-sulfanyltetratriacontyl dihydrogen phosphate
CID 87681272
6-aminohexoxy(methyl)phosphinic acid;ethane
CID 166146480
5-[hydroxy(methyl)phosphoryl]oxypentanoic acid
CID 139636947
2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698
3,3-dimethylbutyl 6-sulfanylhexyl hydrogen phosphate
CID 158363814
4-[ethoxy(hydroxy)phosphoryl]oxybutoxy-methylphosphinic acid
CID 58291192
methyl-[10-(2-methylprop-2-enoyloxy)decoxy]phosphinic acid
CID 164973932
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
methyl-[6-oxo-6-(prop-2-ynylamino)hexoxy]phosphinic acid
CID 122427742
2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101469769
methyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid
CID 167537809

Frequently Asked Questions

What is the IUPAC name of methyl(6-sulfanylhexoxy)phosphinic acid?
The IUPAC name of methyl(6-sulfanylhexoxy)phosphinic acid (CID 59539997) is methyl(6-sulfanylhexoxy)phosphinic acid.
What is the SMILES notation for methyl(6-sulfanylhexoxy)phosphinic acid?
The canonical SMILES for methyl(6-sulfanylhexoxy)phosphinic acid is CP(=O)(O)OCCCCCCS.
What is the InChIKey of methyl(6-sulfanylhexoxy)phosphinic acid?
The InChIKey is NFPPGAKMRQQSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17O3PS/c1-11(8,9)10-6-4-2-3-5-7-12/h12H,2-7H2,1H3,(H,8,9).
What are the key properties of methyl(6-sulfanylhexoxy)phosphinic acid?
methyl(6-sulfanylhexoxy)phosphinic acid has a molecular weight of 212.25 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(6-sulfanylhexoxy)phosphinic acid is sourced from PubChem (CID 59539997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).