(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid

C16H19O7PS — CID 24748047

IUPAC(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
SMILESO=P(O)(O)[C@@H](CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)O
InChIInChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1
InChIKeyRCGCZPXSRLLKCK-MRXNPFEDSA-N
MW386.36 g/mol
LogP3.19
Rot. Bonds8

About (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid

(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid (PubChem CID 24748047) has the molecular formula C16H19O7PS and a molecular weight of 386.36 g/mol. Its IUPAC name is (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid.

Molecular Properties

Compound Name(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
PubChem CID24748047
Molecular FormulaC16H19O7PS
Molecular Weight386.36 g/mol
Exact Mass386.06
IUPAC Name(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
SMILESO=P(O)(O)[C@@H](CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)O
InChIInChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1
InChIKeyRCGCZPXSRLLKCK-MRXNPFEDSA-N
XLogP3.19
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007735
CID 173007672
CID 173007672
tripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007845
1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid
CID 10744873
4-(3-cyclohex-2-en-1-yloxyphenyl)-1-phosphonobutane-1-sulfonic acid
CID 19705869
potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
CID 24783691
4-[3-(4-hydroxyphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
CID 91934190
1-phenoxy-3-(3-phenylpropyl)benzene
CID 173282204
4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid
CID 10553381
6-(3-phenoxyphenyl)hexan-1-ol
CID 70473652
(1S)-1-[bis[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid
CID 11274355
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200

Frequently Asked Questions

What is the IUPAC name of (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid?
The IUPAC name of (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid (CID 24748047) is (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid.
What is the SMILES notation for (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid?
The canonical SMILES for (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid is O=P(O)(O)[C@@H](CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)O.
What is the InChIKey of (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid?
The InChIKey is RCGCZPXSRLLKCK-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1.
What are the key properties of (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid?
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid has a molecular weight of 386.36 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid is sourced from PubChem (CID 24748047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).