4,4-diphenylbutoxy-dihydroxy-sulfanylidene-λ5-phosphane

C16H19O3PS — CID 54339531

IUPAC4,4-diphenylbutoxy-dihydroxy-sulfanylidene-λ5-phosphane
SMILESOP(O)(=S)OCCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H19O3PS/c17-20(18,21)19-13-7-12-16(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H2,17,18,21)
InChIKeyTXYKHBFWIUDKGE-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.82
Rot. Bonds7

About 4,4-diphenylbutoxy-dihydroxy-sulfanylidene-λ5-phosphane

4,4-diphenylbutoxy-dihydroxy-sulfanylidene-λ5-phosphane (PubChem CID 54339531) has the molecular formula C16H19O3PS and a molecular weight of 322.37 g/mol. Its IUPAC name is 4,4-diphenylbutoxy-dihydroxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name4,4-diphenylbutoxy-dihydroxy-sulfanylidene-λ5-phosphane
PubChem CID54339531
Molecular FormulaC16H19O3PS
Molecular Weight322.37 g/mol
Exact Mass322.08
IUPAC Name4,4-diphenylbutoxy-dihydroxy-sulfanylidene-λ5-phosphane
SMILESOP(O)(=S)OCCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H19O3PS/c17-20(18,21)19-13-7-12-16(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H2,17,18,21)
InChIKeyTXYKHBFWIUDKGE-UHFFFAOYSA-N
XLogP3.82
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.82
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'}

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Related Compounds

6,6-diphenylhexyl dihydrogen phosphate
CID 139923067
dihydroxy-(3-phenylpropoxy)-sulfanylidene-λ5-phosphane
CID 150954561
12,12-diphenyldodecyl(trihydroxy)phosphanium
CID 66694525
sodium;bis(4,4-diphenylbutoxy)borinic acid;hydride
CID 173096252
4,4-diphenylbutoxy-[4-(4,4-diphenylbutoxysilyl)phenyl]silane
CID 154430428
4,4-diphenylbutoxy-[4-(4,4-diphenylbutoxysilyl)butyl]silane
CID 154430427
19,19-diphenylnonadecyl dihydrogen phosphite
CID 19792274
3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate
CID 175176228
9,9-bis(4-propan-2-ylphenyl)nonyl dihydrogen phosphate
CID 162514655
bis(4,4-diphenylbutoxy)borinic acid;tetraethylazanium
CID 67573152
bis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate
CID 67183181
4,4-dihydroxybutyl phenyl hydrogen phosphate
CID 175686334

Frequently Asked Questions

What is the IUPAC name of 4,4-diphenylbutoxy-dihydroxy-sulfanylidene-λ5-phosphane?
The IUPAC name of 4,4-diphenylbutoxy-dihydroxy-sulfanylidene-λ5-phosphane (CID 54339531) is 4,4-diphenylbutoxy-dihydroxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for 4,4-diphenylbutoxy-dihydroxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for 4,4-diphenylbutoxy-dihydroxy-sulfanylidene-λ5-phosphane is OP(O)(=S)OCCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4,4-diphenylbutoxy-dihydroxy-sulfanylidene-λ5-phosphane?
The InChIKey is TXYKHBFWIUDKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O3PS/c17-20(18,21)19-13-7-12-16(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H2,17,18,21).
What are the key properties of 4,4-diphenylbutoxy-dihydroxy-sulfanylidene-λ5-phosphane?
4,4-diphenylbutoxy-dihydroxy-sulfanylidene-λ5-phosphane has a molecular weight of 322.37 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diphenylbutoxy-dihydroxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 54339531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).