(4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane

C27H33O3PS — CID 140845535

IUPAC(4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCCc1ccc(OP(=S)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C27H33O3PS/c1-2-3-4-5-6-7-10-15-24-20-22-27(23-21-24)30-31(32,28-25-16-11-8-12-17-25)29-26-18-13-9-14-19-26/h8-9,11-14,16-23H,2-7,10,15H2,1H3
InChIKeyXPFMLSBUWSZSLE-UHFFFAOYSA-N
MW468.60 g/mol
LogP8.74
Rot. Bonds14

About (4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane

(4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane (PubChem CID 140845535) has the molecular formula C27H33O3PS and a molecular weight of 468.60 g/mol. Its IUPAC name is (4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name(4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane
PubChem CID140845535
Molecular FormulaC27H33O3PS
Molecular Weight468.60 g/mol
Exact Mass468.19
IUPAC Name(4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCCc1ccc(OP(=S)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C27H33O3PS/c1-2-3-4-5-6-7-10-15-24-20-22-27(23-21-24)30-31(32,28-25-16-11-8-12-17-25)29-26-18-13-9-14-19-26/h8-9,11-14,16-23H,2-7,10,15H2,1H3
InChIKeyXPFMLSBUWSZSLE-UHFFFAOYSA-N
XLogP8.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

bis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane
CID 13326367
benzylsulfanyl-bis(4-heptylphenoxy)-sulfanylidene-λ5-phosphane
CID 101318250
bis(4-dodecylphenyl) phenyl phosphite
CID 154294931
tris(4-hexadecylphenyl) phosphate
CID 139663142
nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173454942
nonylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 87186209
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
pentanonacontylbenzene
CID 165359347
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374

Frequently Asked Questions

What is the IUPAC name of (4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane?
The IUPAC name of (4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane (CID 140845535) is (4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for (4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for (4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane is CCCCCCCCCc1ccc(OP(=S)(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of (4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane?
The InChIKey is XPFMLSBUWSZSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33O3PS/c1-2-3-4-5-6-7-10-15-24-20-22-27(23-21-24)30-31(32,28-25-16-11-8-12-17-25)29-26-18-13-9-14-19-26/h8-9,11-14,16-23H,2-7,10,15H2,1H3.
What are the key properties of (4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane?
(4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane has a molecular weight of 468.60 g/mol, XLogP of 8.74, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 140845535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).