dihydroxy-[[2-[(4-octylphenyl)methyl]-1,3-dioxolan-4-yl]methoxy]-sulfanylidene-λ5-phosphane

C19H31O5PS — CID 58758385

IUPACdihydroxy-[[2-[(4-octylphenyl)methyl]-1,3-dioxolan-4-yl]methoxy]-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCc1ccc(CC2OCC(COP(O)(O)=S)O2)cc1
InChIInChI=1S/C19H31O5PS/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-19-22-14-18(24-19)15-23-25(20,21)26/h9-12,18-19H,2-8,13-15H2,1H3,(H2,20,21,26)
InChIKeyLJHTYFPAMVKHHI-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.10
Rot. Bonds12

About dihydroxy-[[2-[(4-octylphenyl)methyl]-1,3-dioxolan-4-yl]methoxy]-sulfanylidene-λ5-phosphane

dihydroxy-[[2-[(4-octylphenyl)methyl]-1,3-dioxolan-4-yl]methoxy]-sulfanylidene-λ5-phosphane (PubChem CID 58758385) has the molecular formula C19H31O5PS and a molecular weight of 402.49 g/mol. Its IUPAC name is dihydroxy-[[2-[(4-octylphenyl)methyl]-1,3-dioxolan-4-yl]methoxy]-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namedihydroxy-[[2-[(4-octylphenyl)methyl]-1,3-dioxolan-4-yl]methoxy]-sulfanylidene-λ5-phosphane
PubChem CID58758385
Molecular FormulaC19H31O5PS
Molecular Weight402.49 g/mol
Exact Mass402.16
IUPAC Namedihydroxy-[[2-[(4-octylphenyl)methyl]-1,3-dioxolan-4-yl]methoxy]-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCc1ccc(CC2OCC(COP(O)(O)=S)O2)cc1
InChIInChI=1S/C19H31O5PS/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-19-22-14-18(24-19)15-23-25(20,21)26/h9-12,18-19H,2-8,13-15H2,1H3,(H2,20,21,26)
InChIKeyLJHTYFPAMVKHHI-UHFFFAOYSA-N
XLogP4.10
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.10
H-Bond Donors ≤ 52
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

[(2R,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxy-dihydroxy-sulfanylidene-λ5-phosphane
CID 58758371
2-[(4-decylphenoxy)methyl]oxirane
CID 57169854
[(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methoxy-hydroxy-oxido-sulfanylidene-λ5-phosphane
CID 91936388
2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
CID 101313163
nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173454942
nonylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 87186209
[(2S,4S)-2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate
CID 91936393
[2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methyl hydrogen phosphate
CID 58758375
(2-pentadecyl-1,3-dioxolan-4-yl)methoxymethanol
CID 123535578
tris((4-octylphenyl) butanoate);tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173455063
2-[[4-[3-[4-(oxiran-2-ylmethyl)phenyl]propyl]phenyl]methyl]oxirane
CID 57324598
4-[[5-[3-(4-heptoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile
CID 70490500

Frequently Asked Questions

What is the IUPAC name of dihydroxy-[[2-[(4-octylphenyl)methyl]-1,3-dioxolan-4-yl]methoxy]-sulfanylidene-λ5-phosphane?
The IUPAC name of dihydroxy-[[2-[(4-octylphenyl)methyl]-1,3-dioxolan-4-yl]methoxy]-sulfanylidene-λ5-phosphane (CID 58758385) is dihydroxy-[[2-[(4-octylphenyl)methyl]-1,3-dioxolan-4-yl]methoxy]-sulfanylidene-λ5-phosphane.
What is the SMILES notation for dihydroxy-[[2-[(4-octylphenyl)methyl]-1,3-dioxolan-4-yl]methoxy]-sulfanylidene-λ5-phosphane?
The canonical SMILES for dihydroxy-[[2-[(4-octylphenyl)methyl]-1,3-dioxolan-4-yl]methoxy]-sulfanylidene-λ5-phosphane is CCCCCCCCc1ccc(CC2OCC(COP(O)(O)=S)O2)cc1.
What is the InChIKey of dihydroxy-[[2-[(4-octylphenyl)methyl]-1,3-dioxolan-4-yl]methoxy]-sulfanylidene-λ5-phosphane?
The InChIKey is LJHTYFPAMVKHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31O5PS/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-19-22-14-18(24-19)15-23-25(20,21)26/h9-12,18-19H,2-8,13-15H2,1H3,(H2,20,21,26).
What are the key properties of dihydroxy-[[2-[(4-octylphenyl)methyl]-1,3-dioxolan-4-yl]methoxy]-sulfanylidene-λ5-phosphane?
dihydroxy-[[2-[(4-octylphenyl)methyl]-1,3-dioxolan-4-yl]methoxy]-sulfanylidene-λ5-phosphane has a molecular weight of 402.49 g/mol, XLogP of 4.10, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-[[2-[(4-octylphenyl)methyl]-1,3-dioxolan-4-yl]methoxy]-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 58758385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).