butan-2-yloxy-[[4-(4-hydroxyphenyl)sulfanylphenyl]methyl]phosphinic acid

C17H21O4PS — CID 87175755

IUPACbutan-2-yloxy-[[4-(4-hydroxyphenyl)sulfanylphenyl]methyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)Cc1ccc(Sc2ccc(O)cc2)cc1
InChIInChI=1S/C17H21O4PS/c1-3-13(2)21-22(19,20)12-14-4-8-16(9-5-14)23-17-10-6-15(18)7-11-17/h4-11,13,18H,3,12H2,1-2H3,(H,19,20)
InChIKeyLOTHNLGKRBIITL-UHFFFAOYSA-N
MW352.39 g/mol
LogP5.04
Rot. Bonds7

About butan-2-yloxy-[[4-(4-hydroxyphenyl)sulfanylphenyl]methyl]phosphinic acid

butan-2-yloxy-[[4-(4-hydroxyphenyl)sulfanylphenyl]methyl]phosphinic acid (PubChem CID 87175755) has the molecular formula C17H21O4PS and a molecular weight of 352.39 g/mol. Its IUPAC name is butan-2-yloxy-[[4-(4-hydroxyphenyl)sulfanylphenyl]methyl]phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-[[4-(4-hydroxyphenyl)sulfanylphenyl]methyl]phosphinic acid
PubChem CID87175755
Molecular FormulaC17H21O4PS
Molecular Weight352.39 g/mol
Exact Mass352.09
IUPAC Namebutan-2-yloxy-[[4-(4-hydroxyphenyl)sulfanylphenyl]methyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)Cc1ccc(Sc2ccc(O)cc2)cc1
InChIInChI=1S/C17H21O4PS/c1-3-13(2)21-22(19,20)12-14-4-8-16(9-5-14)23-17-10-6-15(18)7-11-17/h4-11,13,18H,3,12H2,1-2H3,(H,19,20)
InChIKeyLOTHNLGKRBIITL-UHFFFAOYSA-N
XLogP5.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.39
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butan-2-yloxy-[[4-(4-hydroxyphenyl)sulfanylphenyl]methyl]phosphinic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[[4-(4-hydroxyphenyl)sulfanylphenyl]methyl]phosphinic acid?
The IUPAC name of butan-2-yloxy-[[4-(4-hydroxyphenyl)sulfanylphenyl]methyl]phosphinic acid (CID 87175755) is butan-2-yloxy-[[4-(4-hydroxyphenyl)sulfanylphenyl]methyl]phosphinic acid.
What is the SMILES notation for butan-2-yloxy-[[4-(4-hydroxyphenyl)sulfanylphenyl]methyl]phosphinic acid?
The canonical SMILES for butan-2-yloxy-[[4-(4-hydroxyphenyl)sulfanylphenyl]methyl]phosphinic acid is CCC(C)OP(=O)(O)Cc1ccc(Sc2ccc(O)cc2)cc1.
What is the InChIKey of butan-2-yloxy-[[4-(4-hydroxyphenyl)sulfanylphenyl]methyl]phosphinic acid?
The InChIKey is LOTHNLGKRBIITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O4PS/c1-3-13(2)21-22(19,20)12-14-4-8-16(9-5-14)23-17-10-6-15(18)7-11-17/h4-11,13,18H,3,12H2,1-2H3,(H,19,20).
What are the key properties of butan-2-yloxy-[[4-(4-hydroxyphenyl)sulfanylphenyl]methyl]phosphinic acid?
butan-2-yloxy-[[4-(4-hydroxyphenyl)sulfanylphenyl]methyl]phosphinic acid has a molecular weight of 352.39 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-[[4-(4-hydroxyphenyl)sulfanylphenyl]methyl]phosphinic acid is sourced from PubChem (CID 87175755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).