4-[4-[[ethoxy(hydroxy)phosphoryl]methyl]phenyl]sulfonylbenzoic acid

C16H17O7PS — CID 87175689

IUPAC4-[4-[[ethoxy(hydroxy)phosphoryl]methyl]phenyl]sulfonylbenzoic acid
SMILESCCOP(=O)(O)Cc1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H17O7PS/c1-2-23-24(19,20)11-12-3-7-14(8-4-12)25(21,22)15-9-5-13(6-10-15)16(17)18/h3-10H,2,11H2,1H3,(H,17,18)(H,19,20)
InChIKeyXVKPLYDKLPGUIL-UHFFFAOYSA-N
MW384.35 g/mol
LogP2.94
Rot. Bonds7

About 4-[4-[[ethoxy(hydroxy)phosphoryl]methyl]phenyl]sulfonylbenzoic acid

4-[4-[[ethoxy(hydroxy)phosphoryl]methyl]phenyl]sulfonylbenzoic acid (PubChem CID 87175689) has the molecular formula C16H17O7PS and a molecular weight of 384.35 g/mol. Its IUPAC name is 4-[4-[[ethoxy(hydroxy)phosphoryl]methyl]phenyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-[[ethoxy(hydroxy)phosphoryl]methyl]phenyl]sulfonylbenzoic acid
PubChem CID87175689
Molecular FormulaC16H17O7PS
Molecular Weight384.35 g/mol
Exact Mass384.04
IUPAC Name4-[4-[[ethoxy(hydroxy)phosphoryl]methyl]phenyl]sulfonylbenzoic acid
SMILESCCOP(=O)(O)Cc1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H17O7PS/c1-2-23-24(19,20)11-12-3-7-14(8-4-12)25(21,22)15-9-5-13(6-10-15)16(17)18/h3-10H,2,11H2,1H3,(H,17,18)(H,19,20)
InChIKeyXVKPLYDKLPGUIL-UHFFFAOYSA-N
XLogP2.94
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
CID 67782249
4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium)
CID 67781976
4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine
CID 67856213
ethoxy-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]methyl]phosphinic acid
CID 87175840
sodium 4-ethoxysulfonylbenzoic acid
CID 54601736
4-(4-carboxyphenyl)sulfonylbenzoic acid;tetraheptylazanium
CID 67856178
[4-[(4-butylphenyl)methyl]phenyl]methyl-ethoxyphosphinic acid
CID 87175618
4-diethoxyphosphinothioyloxybenzoic acid
CID 91003120
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
ethoxy-[[4-[[4-(hydroxymethoxy)phenyl]methyl]phenyl]methyl]phosphinic acid
CID 87671559
4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid
CID 22404867
4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium
CID 139912052

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[ethoxy(hydroxy)phosphoryl]methyl]phenyl]sulfonylbenzoic acid?
The IUPAC name of 4-[4-[[ethoxy(hydroxy)phosphoryl]methyl]phenyl]sulfonylbenzoic acid (CID 87175689) is 4-[4-[[ethoxy(hydroxy)phosphoryl]methyl]phenyl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[4-[[ethoxy(hydroxy)phosphoryl]methyl]phenyl]sulfonylbenzoic acid?
The canonical SMILES for 4-[4-[[ethoxy(hydroxy)phosphoryl]methyl]phenyl]sulfonylbenzoic acid is CCOP(=O)(O)Cc1ccc(S(=O)(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[[ethoxy(hydroxy)phosphoryl]methyl]phenyl]sulfonylbenzoic acid?
The InChIKey is XVKPLYDKLPGUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O7PS/c1-2-23-24(19,20)11-12-3-7-14(8-4-12)25(21,22)15-9-5-13(6-10-15)16(17)18/h3-10H,2,11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[4-[[ethoxy(hydroxy)phosphoryl]methyl]phenyl]sulfonylbenzoic acid?
4-[4-[[ethoxy(hydroxy)phosphoryl]methyl]phenyl]sulfonylbenzoic acid has a molecular weight of 384.35 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[ethoxy(hydroxy)phosphoryl]methyl]phenyl]sulfonylbenzoic acid is sourced from PubChem (CID 87175689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).