(2,3-diheptylphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane

C20H35O3PS — CID 141318891

IUPAC(2,3-diheptylphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane
SMILESCCCCCCCc1cccc(OP(O)(O)=S)c1CCCCCCC
InChIInChI=1S/C20H35O3PS/c1-3-5-7-9-11-14-18-15-13-17-20(23-24(21,22)25)19(18)16-12-10-8-6-4-2/h13,15,17H,3-12,14,16H2,1-2H3,(H2,21,22,25)
InChIKeyAGDULHKYDZBZNE-UHFFFAOYSA-N
MW386.54 g/mol
LogP6.30
Rot. Bonds14

About (2,3-diheptylphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane

(2,3-diheptylphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane (PubChem CID 141318891) has the molecular formula C20H35O3PS and a molecular weight of 386.54 g/mol. Its IUPAC name is (2,3-diheptylphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name(2,3-diheptylphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane
PubChem CID141318891
Molecular FormulaC20H35O3PS
Molecular Weight386.54 g/mol
Exact Mass386.20
IUPAC Name(2,3-diheptylphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane
SMILESCCCCCCCc1cccc(OP(O)(O)=S)c1CCCCCCC
InChIInChI=1S/C20H35O3PS/c1-3-5-7-9-11-14-18-15-13-17-20(23-24(21,22)25)19(18)16-12-10-8-6-4-2/h13,15,17H,3-12,14,16H2,1-2H3,(H2,21,22,25)
InChIKeyAGDULHKYDZBZNE-UHFFFAOYSA-N
XLogP6.30
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2,3-diheptylphenoxy)-dihydroxy-sulfanylidene-λ5-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

dihydroxy-sulfanylidene-(2,3,4-trihexylphenoxy)-λ5-phosphane
CID 23331135
[[2,3-di(nonyl)phenoxy]-hydroxyphosphinothioyl] hypochlorite
CID 88766584
zinc (2,3-diheptylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane
CID 68945518
1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
CID 70140001
bis(2,3-dihexylphenyl) carbonate
CID 67179233
[2,3-di(nonyl)phenoxy] dihydrogen phosphate
CID 88692553
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
CID 66641444
CID 66641444
(2,3-diheptylphenyl) octyl carbonate
CID 67182532

Frequently Asked Questions

What is the IUPAC name of (2,3-diheptylphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane?
The IUPAC name of (2,3-diheptylphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane (CID 141318891) is (2,3-diheptylphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for (2,3-diheptylphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for (2,3-diheptylphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane is CCCCCCCc1cccc(OP(O)(O)=S)c1CCCCCCC.
What is the InChIKey of (2,3-diheptylphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane?
The InChIKey is AGDULHKYDZBZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35O3PS/c1-3-5-7-9-11-14-18-15-13-17-20(23-24(21,22)25)19(18)16-12-10-8-6-4-2/h13,15,17H,3-12,14,16H2,1-2H3,(H2,21,22,25).
What are the key properties of (2,3-diheptylphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane?
(2,3-diheptylphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane has a molecular weight of 386.54 g/mol, XLogP of 6.30, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diheptylphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 141318891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).