[4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid

C21H30NO6PS — CID 139430524

IUPAC[4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCc1cc(OCP(=O)(O)O)cc(C)c1Cc1cc(C)c(NS(C)(=O)=O)c(C(C)C)c1
InChIInChI=1S/C21H30NO6PS/c1-13(2)19-10-17(7-16(5)21(19)22-30(6,26)27)11-20-14(3)8-18(9-15(20)4)28-12-29(23,24)25/h7-10,13,22H,11-12H2,1-6H3,(H2,23,24,25)
InChIKeyKMPFPIQFTHTJRG-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.21
Rot. Bonds8

About [4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid

[4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid (PubChem CID 139430524) has the molecular formula C21H30NO6PS and a molecular weight of 455.51 g/mol. Its IUPAC name is [4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
PubChem CID139430524
Molecular FormulaC21H30NO6PS
Molecular Weight455.51 g/mol
Exact Mass455.15
IUPAC Name[4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCc1cc(OCP(=O)(O)O)cc(C)c1Cc1cc(C)c(NS(C)(=O)=O)c(C(C)C)c1
InChIInChI=1S/C21H30NO6PS/c1-13(2)19-10-17(7-16(5)21(19)22-30(6,26)27)11-20-14(3)8-18(9-15(20)4)28-12-29(23,24)25/h7-10,13,22H,11-12H2,1-6H3,(H2,23,24,25)
InChIKeyKMPFPIQFTHTJRG-UHFFFAOYSA-N
XLogP4.21
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 143340369
[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid
CID 68814131
[4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 25150124
3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642924
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
N-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide
CID 91269347
4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline
CID 91146658
[4-(4-hydroxy-2-propan-2-ylbenzoyl)-3,5-dimethylphenoxy]methylphosphonic acid
CID 141114227
[4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide
CID 162316368
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
[4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 15942271
[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 68534294

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The IUPAC name of [4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid (CID 139430524) is [4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid.
What is the SMILES notation for [4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The canonical SMILES for [4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid is Cc1cc(OCP(=O)(O)O)cc(C)c1Cc1cc(C)c(NS(C)(=O)=O)c(C(C)C)c1.
What is the InChIKey of [4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The InChIKey is KMPFPIQFTHTJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30NO6PS/c1-13(2)19-10-17(7-16(5)21(19)22-30(6,26)27)11-20-14(3)8-18(9-15(20)4)28-12-29(23,24)25/h7-10,13,22H,11-12H2,1-6H3,(H2,23,24,25).
What are the key properties of [4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
[4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid has a molecular weight of 455.51 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid is sourced from PubChem (CID 139430524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).