[2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl]phosphonic acid

C17H21ClNO5PS — CID 23094154

IUPAC[2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl]phosphonic acid
SMILESNC(CO)(CCc1ccc(Sc2cccc(O)c2)cc1Cl)CP(=O)(O)O
InChIInChI=1S/C17H21ClNO5PS/c18-16-9-15(26-14-3-1-2-13(21)8-14)5-4-12(16)6-7-17(19,10-20)11-25(22,23)24/h1-5,8-9,20-21H,6-7,10-11,19H2,(H2,22,23,24)
InChIKeyHRSRNMWVNVFXAO-UHFFFAOYSA-N
MW417.85 g/mol
LogP3.00
Rot. Bonds8

About [2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl]phosphonic acid

[2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl]phosphonic acid (PubChem CID 23094154) has the molecular formula C17H21ClNO5PS and a molecular weight of 417.85 g/mol. Its IUPAC name is [2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl]phosphonic acid.

Molecular Properties

Compound Name[2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl]phosphonic acid
PubChem CID23094154
Molecular FormulaC17H21ClNO5PS
Molecular Weight417.85 g/mol
Exact Mass417.06
IUPAC Name[2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl]phosphonic acid
SMILESNC(CO)(CCc1ccc(Sc2cccc(O)c2)cc1Cl)CP(=O)(O)O
InChIInChI=1S/C17H21ClNO5PS/c18-16-9-15(26-14-3-1-2-13(21)8-14)5-4-12(16)6-7-17(19,10-20)11-25(22,23)24/h1-5,8-9,20-21H,6-7,10-11,19H2,(H2,22,23,24)
InChIKeyHRSRNMWVNVFXAO-UHFFFAOYSA-N
XLogP3.00
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl]phosphonic acid?
The IUPAC name of [2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl]phosphonic acid (CID 23094154) is [2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl]phosphonic acid.
What is the SMILES notation for [2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl]phosphonic acid?
The canonical SMILES for [2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl]phosphonic acid is NC(CO)(CCc1ccc(Sc2cccc(O)c2)cc1Cl)CP(=O)(O)O.
What is the InChIKey of [2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl]phosphonic acid?
The InChIKey is HRSRNMWVNVFXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClNO5PS/c18-16-9-15(26-14-3-1-2-13(21)8-14)5-4-12(16)6-7-17(19,10-20)11-25(22,23)24/h1-5,8-9,20-21H,6-7,10-11,19H2,(H2,22,23,24).
What are the key properties of [2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl]phosphonic acid?
[2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl]phosphonic acid has a molecular weight of 417.85 g/mol, XLogP of 3.00, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[2-chloro-4-(3-hydroxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl]phosphonic acid is sourced from PubChem (CID 23094154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).