2-(hexadecylsulfanylmethyl)but-2-en-1-ol;phosphoric acid

C21H45O5PS — CID 173424852

IUPAC2-(hexadecylsulfanylmethyl)but-2-en-1-ol;phosphoric acid
SMILESCC=C(CO)CSCCCCCCCCCCCCCCCC.O=P(O)(O)O
InChIInChI=1S/C21H42OS.H3O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-21(4-2)19-22;1-5(2,3)4/h4,22H,3,5-20H2,1-2H3;(H3,1,2,3,4)
InChIKeyKTFULRSJIRZMDI-UHFFFAOYSA-N
MW440.63 g/mol
LogP6.21
Rot. Bonds18

About 2-(hexadecylsulfanylmethyl)but-2-en-1-ol;phosphoric acid

2-(hexadecylsulfanylmethyl)but-2-en-1-ol;phosphoric acid (PubChem CID 173424852) has the molecular formula C21H45O5PS and a molecular weight of 440.63 g/mol. Its IUPAC name is 2-(hexadecylsulfanylmethyl)but-2-en-1-ol;phosphoric acid.

Molecular Properties

Compound Name2-(hexadecylsulfanylmethyl)but-2-en-1-ol;phosphoric acid
PubChem CID173424852
Molecular FormulaC21H45O5PS
Molecular Weight440.63 g/mol
Exact Mass440.27
IUPAC Name2-(hexadecylsulfanylmethyl)but-2-en-1-ol;phosphoric acid
SMILESCC=C(CO)CSCCCCCCCCCCCCCCCC.O=P(O)(O)O
InChIInChI=1S/C21H42OS.H3O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-21(4-2)19-22;1-5(2,3)4/h4,22H,3,5-20H2,1-2H3;(H3,1,2,3,4)
InChIKeyKTFULRSJIRZMDI-UHFFFAOYSA-N
XLogP6.21
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hexadecylsulfanylmethyl)but-2-en-1-ol;phosphoric acid?
The IUPAC name of 2-(hexadecylsulfanylmethyl)but-2-en-1-ol;phosphoric acid (CID 173424852) is 2-(hexadecylsulfanylmethyl)but-2-en-1-ol;phosphoric acid.
What is the SMILES notation for 2-(hexadecylsulfanylmethyl)but-2-en-1-ol;phosphoric acid?
The canonical SMILES for 2-(hexadecylsulfanylmethyl)but-2-en-1-ol;phosphoric acid is CC=C(CO)CSCCCCCCCCCCCCCCCC.O=P(O)(O)O.
What is the InChIKey of 2-(hexadecylsulfanylmethyl)but-2-en-1-ol;phosphoric acid?
The InChIKey is KTFULRSJIRZMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42OS.H3O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-21(4-2)19-22;1-5(2,3)4/h4,22H,3,5-20H2,1-2H3;(H3,1,2,3,4).
What are the key properties of 2-(hexadecylsulfanylmethyl)but-2-en-1-ol;phosphoric acid?
2-(hexadecylsulfanylmethyl)but-2-en-1-ol;phosphoric acid has a molecular weight of 440.63 g/mol, XLogP of 6.21, 18 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecylsulfanylmethyl)but-2-en-1-ol;phosphoric acid is sourced from PubChem (CID 173424852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).