[1-[[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid

C18H23FNO6PS — CID 127027301

IUPAC[1-[[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1)P(=O)(O)O
InChIInChI=1S/C18H23FNO6PS/c1-13(2)18(27(21,22)23)20-28(24,25)17-9-5-15(6-10-17)14-3-7-16(8-4-14)26-12-11-19/h3-10,13,18,20H,11-12H2,1-2H3,(H2,21,22,23)
InChIKeyZUDLCPWNXNYUFW-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.14
Rot. Bonds9

About [1-[[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid

[1-[[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid (PubChem CID 127027301) has the molecular formula C18H23FNO6PS and a molecular weight of 431.42 g/mol. Its IUPAC name is [1-[[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid.

Molecular Properties

Compound Name[1-[[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid
PubChem CID127027301
Molecular FormulaC18H23FNO6PS
Molecular Weight431.42 g/mol
Exact Mass431.10
IUPAC Name[1-[[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1)P(=O)(O)O
InChIInChI=1S/C18H23FNO6PS/c1-13(2)18(27(21,22)23)20-28(24,25)17-9-5-15(6-10-17)14-3-7-16(8-4-14)26-12-11-19/h3-10,13,18,20H,11-12H2,1-2H3,(H2,21,22,23)
InChIKeyZUDLCPWNXNYUFW-UHFFFAOYSA-N
XLogP3.14
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid?
The IUPAC name of [1-[[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid (CID 127027301) is [1-[[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid.
What is the SMILES notation for [1-[[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid?
The canonical SMILES for [1-[[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid is CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1)P(=O)(O)O.
What is the InChIKey of [1-[[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid?
The InChIKey is ZUDLCPWNXNYUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FNO6PS/c1-13(2)18(27(21,22)23)20-28(24,25)17-9-5-15(6-10-17)14-3-7-16(8-4-14)26-12-11-19/h3-10,13,18,20H,11-12H2,1-2H3,(H2,21,22,23).
What are the key properties of [1-[[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid?
[1-[[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid has a molecular weight of 431.42 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid is sourced from PubChem (CID 127027301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).