5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid

C29H25BrF2NO9PS — CID 58663218

IUPAC5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid
SMILESCOc1ccccc1S(=O)(=O)N(Cc1ccc(-c2ccc(O)c(C(=O)O)c2)cc1)Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C29H25BrF2NO9PS/c1-42-26-4-2-3-5-27(26)44(40,41)33(17-19-8-12-23(24(30)14-19)29(31,32)43(37,38)39)16-18-6-9-20(10-7-18)21-11-13-25(34)22(15-21)28(35)36/h2-15,34H,16-17H2,1H3,(H,35,36)(H2,37,38,39)
InChIKeyGKABCBDXPKIIQA-UHFFFAOYSA-N
MW712.46 g/mol
LogP6.15
Rot. Bonds11

About 5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid

5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid (PubChem CID 58663218) has the molecular formula C29H25BrF2NO9PS and a molecular weight of 712.46 g/mol. Its IUPAC name is 5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid
PubChem CID58663218
Molecular FormulaC29H25BrF2NO9PS
Molecular Weight712.46 g/mol
Exact Mass711.01
IUPAC Name5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid
SMILESCOc1ccccc1S(=O)(=O)N(Cc1ccc(-c2ccc(O)c(C(=O)O)c2)cc1)Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
InChIInChI=1S/C29H25BrF2NO9PS/c1-42-26-4-2-3-5-27(26)44(40,41)33(17-19-8-12-23(24(30)14-19)29(31,32)43(37,38)39)16-18-6-9-20(10-7-18)21-11-13-25(34)22(15-21)28(35)36/h2-15,34H,16-17H2,1H3,(H,35,36)(H2,37,38,39)
InChIKeyGKABCBDXPKIIQA-UHFFFAOYSA-N
XLogP6.15
TPSA161.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.46
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[2-bromo-4-[[(4-cyanophenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11606837
5-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-methoxybenzoic acid
CID 69338117
[[2-chloro-4-[[(2-ethoxyphenyl)methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663045
[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663233
[[2-chloro-4-[[cycloheptylmethyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 58663122
[[2-chloro-4-[[(2-methoxyphenyl)sulfonyl-[[2-(3-methylthiophen-2-yl)phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 69337614
[[2-bromo-4-[(N-(2-methoxyphenyl)sulfonyl-4-methylsulfonylanilino)methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 58663197
methyl 2-[3-[4-[[[3-chloro-4-(difluorooxyphosphorylmethyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]phenyl]acetate
CID 69337428
4-[[benzenesulfonyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 90697398
[1-[4-[[N-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]anilino]methyl]phenyl]-1-fluoroethyl]phosphonic acid
CID 143170583
3-[4-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-[(3,4-dichlorophenyl)methyl]sulfamoyl]phenyl]propanoic acid
CID 11571150
[[2-bromo-4-[(2-methoxycarbonylphenyl)methyl]phenyl]-difluoromethyl]phosphonic acid
CID 91295352

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid (CID 58663218) is 5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid is COc1ccccc1S(=O)(=O)N(Cc1ccc(-c2ccc(O)c(C(=O)O)c2)cc1)Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1.
What is the InChIKey of 5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid?
The InChIKey is GKABCBDXPKIIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrF2NO9PS/c1-42-26-4-2-3-5-27(26)44(40,41)33(17-19-8-12-23(24(30)14-19)29(31,32)43(37,38)39)16-18-6-9-20(10-7-18)21-11-13-25(34)22(15-21)28(35)36/h2-15,34H,16-17H2,1H3,(H,35,36)(H2,37,38,39).
What are the key properties of 5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid?
5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid has a molecular weight of 712.46 g/mol, XLogP of 6.15, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 58663218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).