2,3-bis(undecylsulfanyl)propylphosphonic acid

C25H53O3PS2 — CID 88507779

IUPAC2,3-bis(undecylsulfanyl)propylphosphonic acid
SMILESCCCCCCCCCCCSCC(CP(=O)(O)O)SCCCCCCCCCCC
InChIInChI=1S/C25H53O3PS2/c1-3-5-7-9-11-13-15-17-19-21-30-24-25(23-29(26,27)28)31-22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,26,27,28)
InChIKeyPQBZIGMNMIKFIE-UHFFFAOYSA-N
MW496.80 g/mol
LogP9.06
Rot. Bonds25

About 2,3-bis(undecylsulfanyl)propylphosphonic acid

2,3-bis(undecylsulfanyl)propylphosphonic acid (PubChem CID 88507779) has the molecular formula C25H53O3PS2 and a molecular weight of 496.80 g/mol. Its IUPAC name is 2,3-bis(undecylsulfanyl)propylphosphonic acid.

Molecular Properties

Compound Name2,3-bis(undecylsulfanyl)propylphosphonic acid
PubChem CID88507779
Molecular FormulaC25H53O3PS2
Molecular Weight496.80 g/mol
Exact Mass496.32
IUPAC Name2,3-bis(undecylsulfanyl)propylphosphonic acid
SMILESCCCCCCCCCCCSCC(CP(=O)(O)O)SCCCCCCCCCCC
InChIInChI=1S/C25H53O3PS2/c1-3-5-7-9-11-13-15-17-19-21-30-24-25(23-29(26,27)28)31-22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,26,27,28)
InChIKeyPQBZIGMNMIKFIE-UHFFFAOYSA-N
XLogP9.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.80
LogP ≤ 59.06
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'}

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Related Compounds

(2-decoxy-3-pentadecylsulfanylpropyl)phosphonic acid
CID 88507617
(1-decylsulfanyl-3-dodecoxypropan-2-yl)phosphonic acid
CID 88507751
2-octadecylsulfanylethylphosphonic acid
CID 71424321
bis(1-ethylsulfanylhexadecane);phosphoric acid
CID 87835092
bis(1-ethylsulfanyloctane);phosphoric acid
CID 87835003
(4-hexadecylsulfanyl-3-methoxybutyl)phosphonic acid
CID 85135224
(3-heptadecylsulfanyl-2-methylpropyl) dihydrogen phosphate
CID 88719844
decylsulfanylphosphonic acid
CID 21217457
1-(2-hexylsulfanylpropylsulfanyl)hexane
CID 4232997
(2S,3S,4S,5S)-1,6-bis(octylsulfanyl)hexane-2,3,4,5-tetrol
CID 11123044
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
4-dodecylsulfanyl-3-methylbutan-2-one
CID 20576075

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(undecylsulfanyl)propylphosphonic acid?
The IUPAC name of 2,3-bis(undecylsulfanyl)propylphosphonic acid (CID 88507779) is 2,3-bis(undecylsulfanyl)propylphosphonic acid.
What is the SMILES notation for 2,3-bis(undecylsulfanyl)propylphosphonic acid?
The canonical SMILES for 2,3-bis(undecylsulfanyl)propylphosphonic acid is CCCCCCCCCCCSCC(CP(=O)(O)O)SCCCCCCCCCCC.
What is the InChIKey of 2,3-bis(undecylsulfanyl)propylphosphonic acid?
The InChIKey is PQBZIGMNMIKFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53O3PS2/c1-3-5-7-9-11-13-15-17-19-21-30-24-25(23-29(26,27)28)31-22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,26,27,28).
What are the key properties of 2,3-bis(undecylsulfanyl)propylphosphonic acid?
2,3-bis(undecylsulfanyl)propylphosphonic acid has a molecular weight of 496.80 g/mol, XLogP of 9.06, 25 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(undecylsulfanyl)propylphosphonic acid is sourced from PubChem (CID 88507779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).