bis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane

C30H47O2PS2 — CID 13326367

IUPACbis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane
SMILESCCCCCCCCCc1ccc(OP(=S)(S)Oc2ccc(CCCCCCCCC)cc2)cc1
InChIInChI=1S/C30H47O2PS2/c1-3-5-7-9-11-13-15-17-27-19-23-29(24-20-27)31-33(34,35)32-30-25-21-28(22-26-30)18-16-14-12-10-8-6-4-2/h19-26H,3-18H2,1-2H3,(H,34,35)
InChIKeyUSZGXFCZVWONDT-UHFFFAOYSA-N
MW534.81 g/mol
LogP10.88
Rot. Bonds20

About bis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane

bis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane (PubChem CID 13326367) has the molecular formula C30H47O2PS2 and a molecular weight of 534.81 g/mol. Its IUPAC name is bis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Namebis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane
PubChem CID13326367
Molecular FormulaC30H47O2PS2
Molecular Weight534.81 g/mol
Exact Mass534.28
IUPAC Namebis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane
SMILESCCCCCCCCCc1ccc(OP(=S)(S)Oc2ccc(CCCCCCCCC)cc2)cc1
InChIInChI=1S/C30H47O2PS2/c1-3-5-7-9-11-13-15-17-27-19-23-29(24-20-27)31-33(34,35)32-30-25-21-28(22-26-30)18-16-14-12-10-8-6-4-2/h19-26H,3-18H2,1-2H3,(H,34,35)
InChIKeyUSZGXFCZVWONDT-UHFFFAOYSA-N
XLogP10.88
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.81
LogP ≤ 510.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane
CID 140845535
tris(4-hexadecylphenyl) phosphate
CID 139663142
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
bis(4-ethylphenoxy)-sulfanyl-sulfanylidene-λ5-phosphane;methanol
CID 162747363
hydroxy-(4-nonylphenoxy)-(4-nonylphenyl)sulfanyl-sulfanylidene-λ5-phosphane;molybdenum
CID 174164859
benzylsulfanyl-bis(4-heptylphenoxy)-sulfanylidene-λ5-phosphane
CID 101318250
1-butyl-4-nonylbenzene
CID 59545302
(4-dodecylphenyl) methyl hydrogen phosphate
CID 57162479
CID 59959489
CID 59959489
1-hexoxy-4-pentylbenzene
CID 54277450
(4-decylphenyl) acetate
CID 57064765

Frequently Asked Questions

What is the IUPAC name of bis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane?
The IUPAC name of bis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane (CID 13326367) is bis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for bis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane?
The canonical SMILES for bis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane is CCCCCCCCCc1ccc(OP(=S)(S)Oc2ccc(CCCCCCCCC)cc2)cc1.
What is the InChIKey of bis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane?
The InChIKey is USZGXFCZVWONDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47O2PS2/c1-3-5-7-9-11-13-15-17-27-19-23-29(24-20-27)31-33(34,35)32-30-25-21-28(22-26-30)18-16-14-12-10-8-6-4-2/h19-26H,3-18H2,1-2H3,(H,34,35).
What are the key properties of bis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane?
bis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane has a molecular weight of 534.81 g/mol, XLogP of 10.88, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-nonylphenoxy)-sulfanyl-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 13326367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).