6-diethoxyphosphoryloxy-2-prop-1-ynylhexane-1-sulfonic acid

C13H25O7PS — CID 89235325

IUPAC6-diethoxyphosphoryloxy-2-prop-1-ynylhexane-1-sulfonic acid
SMILESCC#CC(CCCCOP(=O)(OCC)OCC)CS(=O)(=O)O
InChIInChI=1S/C13H25O7PS/c1-4-9-13(12-22(15,16)17)10-7-8-11-20-21(14,18-5-2)19-6-3/h13H,5-8,10-12H2,1-3H3,(H,15,16,17)
InChIKeyBXUNGRSWHAVEHP-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.88
Rot. Bonds12

About 6-diethoxyphosphoryloxy-2-prop-1-ynylhexane-1-sulfonic acid

6-diethoxyphosphoryloxy-2-prop-1-ynylhexane-1-sulfonic acid (PubChem CID 89235325) has the molecular formula C13H25O7PS and a molecular weight of 356.38 g/mol. Its IUPAC name is 6-diethoxyphosphoryloxy-2-prop-1-ynylhexane-1-sulfonic acid.

Molecular Properties

Compound Name6-diethoxyphosphoryloxy-2-prop-1-ynylhexane-1-sulfonic acid
PubChem CID89235325
Molecular FormulaC13H25O7PS
Molecular Weight356.38 g/mol
Exact Mass356.11
IUPAC Name6-diethoxyphosphoryloxy-2-prop-1-ynylhexane-1-sulfonic acid
SMILESCC#CC(CCCCOP(=O)(OCC)OCC)CS(=O)(=O)O
InChIInChI=1S/C13H25O7PS/c1-4-9-13(12-22(15,16)17)10-7-8-11-20-21(14,18-5-2)19-6-3/h13H,5-8,10-12H2,1-3H3,(H,15,16,17)
InChIKeyBXUNGRSWHAVEHP-UHFFFAOYSA-N
XLogP2.88
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-methylsulfonyloxy-2-prop-1-ynylhexane-1-sulfonic acid
CID 89235406
2-(3-ethylsulfonyloxypropyl)pent-3-yne-1-sulfonic acid
CID 89235468
2-prop-1-ynyl-6-(trifluoromethylsulfonyloxy)hexane-1-sulfonic acid
CID 89235765
5-diethoxyphosphoryloxypentyl diethyl phosphate
CID 23412798
azane;didodecyl ethyl phosphate
CID 170436215
4-diethoxyphosphoryloxybutyl 2-propylpentanoate
CID 71728027
2-(2-oxopropyl)pent-3-yne-1-sulfonic acid
CID 89235493
tris(5-methylheptyl) phosphate
CID 87189340
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
ethyl iodomethyl octyl phosphate
CID 88723495
CID 177007311
CID 177007311

Frequently Asked Questions

What is the IUPAC name of 6-diethoxyphosphoryloxy-2-prop-1-ynylhexane-1-sulfonic acid?
The IUPAC name of 6-diethoxyphosphoryloxy-2-prop-1-ynylhexane-1-sulfonic acid (CID 89235325) is 6-diethoxyphosphoryloxy-2-prop-1-ynylhexane-1-sulfonic acid.
What is the SMILES notation for 6-diethoxyphosphoryloxy-2-prop-1-ynylhexane-1-sulfonic acid?
The canonical SMILES for 6-diethoxyphosphoryloxy-2-prop-1-ynylhexane-1-sulfonic acid is CC#CC(CCCCOP(=O)(OCC)OCC)CS(=O)(=O)O.
What is the InChIKey of 6-diethoxyphosphoryloxy-2-prop-1-ynylhexane-1-sulfonic acid?
The InChIKey is BXUNGRSWHAVEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O7PS/c1-4-9-13(12-22(15,16)17)10-7-8-11-20-21(14,18-5-2)19-6-3/h13H,5-8,10-12H2,1-3H3,(H,15,16,17).
What are the key properties of 6-diethoxyphosphoryloxy-2-prop-1-ynylhexane-1-sulfonic acid?
6-diethoxyphosphoryloxy-2-prop-1-ynylhexane-1-sulfonic acid has a molecular weight of 356.38 g/mol, XLogP of 2.88, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diethoxyphosphoryloxy-2-prop-1-ynylhexane-1-sulfonic acid is sourced from PubChem (CID 89235325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).