(2-diphenylphosphanylphenyl) 10-acetylsulfanyldecanoate

C30H35O3PS — CID 118325424

IUPAC(2-diphenylphosphanylphenyl) 10-acetylsulfanyldecanoate
SMILESCC(=O)SCCCCCCCCCC(=O)Oc1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35O3PS/c1-25(31)35-24-16-6-4-2-3-5-13-23-30(32)33-28-21-14-15-22-29(28)34(26-17-9-7-10-18-26)27-19-11-8-12-20-27/h7-12,14-15,17-22H,2-6,13,16,23-24H2,1H3
InChIKeyOHQDVDNDVRPWBZ-UHFFFAOYSA-N
MW506.65 g/mol
LogP6.75
Rot. Bonds14

About (2-diphenylphosphanylphenyl) 10-acetylsulfanyldecanoate

(2-diphenylphosphanylphenyl) 10-acetylsulfanyldecanoate (PubChem CID 118325424) has the molecular formula C30H35O3PS and a molecular weight of 506.65 g/mol. Its IUPAC name is (2-diphenylphosphanylphenyl) 10-acetylsulfanyldecanoate.

Molecular Properties

Compound Name(2-diphenylphosphanylphenyl) 10-acetylsulfanyldecanoate
PubChem CID118325424
Molecular FormulaC30H35O3PS
Molecular Weight506.65 g/mol
Exact Mass506.20
IUPAC Name(2-diphenylphosphanylphenyl) 10-acetylsulfanyldecanoate
SMILESCC(=O)SCCCCCCCCCC(=O)Oc1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35O3PS/c1-25(31)35-24-16-6-4-2-3-5-13-23-30(32)33-28-21-14-15-22-29(28)34(26-17-9-7-10-18-26)27-19-11-8-12-20-27/h7-12,14-15,17-22H,2-6,13,16,23-24H2,1H3
InChIKeyOHQDVDNDVRPWBZ-UHFFFAOYSA-N
XLogP6.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-diphenylphosphanylphenyl) 10-acetylsulfanyldecanoate 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

(2-diphenylphosphanylphenyl) pentanoate
CID 71406690
(2-diphenylphosphanylphenyl) 3-(2-ethoxyethoxy)propanoate
CID 121325775
S-[(Z)-10,11-bis(diphenylphosphanyl)undec-10-enyl] ethanethioate
CID 102075255
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
8-(2-ethylphenoxy)-8-oxooctanoic acid
CID 152546684
ethyl 11-acetylsulfanylundecanoate
CID 122387380
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
dinaphthalen-1-yl dodecanedioate
CID 14512922
diphenyl nonanedioate
CID 18428919
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
[2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate
CID 90024650

Frequently Asked Questions

What is the IUPAC name of (2-diphenylphosphanylphenyl) 10-acetylsulfanyldecanoate?
The IUPAC name of (2-diphenylphosphanylphenyl) 10-acetylsulfanyldecanoate (CID 118325424) is (2-diphenylphosphanylphenyl) 10-acetylsulfanyldecanoate.
What is the SMILES notation for (2-diphenylphosphanylphenyl) 10-acetylsulfanyldecanoate?
The canonical SMILES for (2-diphenylphosphanylphenyl) 10-acetylsulfanyldecanoate is CC(=O)SCCCCCCCCCC(=O)Oc1ccccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-diphenylphosphanylphenyl) 10-acetylsulfanyldecanoate?
The InChIKey is OHQDVDNDVRPWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35O3PS/c1-25(31)35-24-16-6-4-2-3-5-13-23-30(32)33-28-21-14-15-22-29(28)34(26-17-9-7-10-18-26)27-19-11-8-12-20-27/h7-12,14-15,17-22H,2-6,13,16,23-24H2,1H3.
What are the key properties of (2-diphenylphosphanylphenyl) 10-acetylsulfanyldecanoate?
(2-diphenylphosphanylphenyl) 10-acetylsulfanyldecanoate has a molecular weight of 506.65 g/mol, XLogP of 6.75, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-diphenylphosphanylphenyl) 10-acetylsulfanyldecanoate is sourced from PubChem (CID 118325424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).