[4-(6-oxohenicosyl)phenyl] sulfanyl hydrogen phosphate

C27H47O5PS — CID 171819425

IUPAC[4-(6-oxohenicosyl)phenyl] sulfanyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(=O)CCCCCc1ccc(OP(=O)(O)OS)cc1
InChIInChI=1S/C27H47O5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-26(28)20-17-14-15-18-25-21-23-27(24-22-25)31-33(29,30)32-34/h21-24,34H,2-20H2,1H3,(H,29,30)
InChIKeyIMLSLLZZECYAPJ-UHFFFAOYSA-N
MW514.71 g/mol
LogP9.18
Rot. Bonds23

About [4-(6-oxohenicosyl)phenyl] sulfanyl hydrogen phosphate

[4-(6-oxohenicosyl)phenyl] sulfanyl hydrogen phosphate (PubChem CID 171819425) has the molecular formula C27H47O5PS and a molecular weight of 514.71 g/mol. Its IUPAC name is [4-(6-oxohenicosyl)phenyl] sulfanyl hydrogen phosphate.

Molecular Properties

Compound Name[4-(6-oxohenicosyl)phenyl] sulfanyl hydrogen phosphate
PubChem CID171819425
Molecular FormulaC27H47O5PS
Molecular Weight514.71 g/mol
Exact Mass514.29
IUPAC Name[4-(6-oxohenicosyl)phenyl] sulfanyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(=O)CCCCCc1ccc(OP(=O)(O)OS)cc1
InChIInChI=1S/C27H47O5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-26(28)20-17-14-15-18-25-21-23-27(24-22-25)31-33(29,30)32-34/h21-24,34H,2-20H2,1H3,(H,29,30)
InChIKeyIMLSLLZZECYAPJ-UHFFFAOYSA-N
XLogP9.18
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-dodecylphenyl) methyl hydrogen phosphate
CID 57162479
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
tris(4-hexadecylphenyl) phosphate
CID 139663142
1-(4-methoxyphenyl)heptadecan-3-one
CID 91440727
1-(4-methoxyphenyl)nonan-3-one
CID 114966639
(4-hexadecylphenyl) dodecanoate
CID 70230954
[(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87759641
2-(4-nonylphenoxy)acetamide
CID 54388059
tris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173455063
1-(4-aminophenyl)nonan-3-one
CID 116605500
bis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane
CID 13326367
2-(4-octylphenoxy)acetic acid
CID 27145

Frequently Asked Questions

What is the IUPAC name of [4-(6-oxohenicosyl)phenyl] sulfanyl hydrogen phosphate?
The IUPAC name of [4-(6-oxohenicosyl)phenyl] sulfanyl hydrogen phosphate (CID 171819425) is [4-(6-oxohenicosyl)phenyl] sulfanyl hydrogen phosphate.
What is the SMILES notation for [4-(6-oxohenicosyl)phenyl] sulfanyl hydrogen phosphate?
The canonical SMILES for [4-(6-oxohenicosyl)phenyl] sulfanyl hydrogen phosphate is CCCCCCCCCCCCCCCC(=O)CCCCCc1ccc(OP(=O)(O)OS)cc1.
What is the InChIKey of [4-(6-oxohenicosyl)phenyl] sulfanyl hydrogen phosphate?
The InChIKey is IMLSLLZZECYAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47O5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-26(28)20-17-14-15-18-25-21-23-27(24-22-25)31-33(29,30)32-34/h21-24,34H,2-20H2,1H3,(H,29,30).
What are the key properties of [4-(6-oxohenicosyl)phenyl] sulfanyl hydrogen phosphate?
[4-(6-oxohenicosyl)phenyl] sulfanyl hydrogen phosphate has a molecular weight of 514.71 g/mol, XLogP of 9.18, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-oxohenicosyl)phenyl] sulfanyl hydrogen phosphate is sourced from PubChem (CID 171819425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).