[[2-bromo-3,5-ditert-butyl-4-[3-(3-methylsulfonylphenyl)prop-2-enylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

C26H34BrF2O5PS2 — CID 173246329

IUPAC[[2-bromo-3,5-ditert-butyl-4-[3-(3-methylsulfonylphenyl)prop-2-enylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCC(C)(C)c1cc(C(F)(F)P(=O)(O)O)c(Br)c(C(C)(C)C)c1CSCC=Cc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C26H34BrF2O5PS2/c1-24(2,3)20-15-21(26(28,29)35(30,31)32)23(27)22(25(4,5)6)19(20)16-36-13-9-11-17-10-8-12-18(14-17)37(7,33)34/h8-12,14-15H,13,16H2,1-7H3,(H2,30,31,32)
InChIKeyOHOYFEJNMWBWHJ-UHFFFAOYSA-N
MW639.56 g/mol
LogP7.62
Rot. Bonds8

About [[2-bromo-3,5-ditert-butyl-4-[3-(3-methylsulfonylphenyl)prop-2-enylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-3,5-ditert-butyl-4-[3-(3-methylsulfonylphenyl)prop-2-enylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 173246329) has the molecular formula C26H34BrF2O5PS2 and a molecular weight of 639.56 g/mol. Its IUPAC name is [[2-bromo-3,5-ditert-butyl-4-[3-(3-methylsulfonylphenyl)prop-2-enylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-3,5-ditert-butyl-4-[3-(3-methylsulfonylphenyl)prop-2-enylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID173246329
Molecular FormulaC26H34BrF2O5PS2
Molecular Weight639.56 g/mol
Exact Mass638.07
IUPAC Name[[2-bromo-3,5-ditert-butyl-4-[3-(3-methylsulfonylphenyl)prop-2-enylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCC(C)(C)c1cc(C(F)(F)P(=O)(O)O)c(Br)c(C(C)(C)C)c1CSCC=Cc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C26H34BrF2O5PS2/c1-24(2,3)20-15-21(26(28,29)35(30,31)32)23(27)22(25(4,5)6)19(20)16-36-13-9-11-17-10-8-12-18(14-17)37(7,33)34/h8-12,14-15H,13,16H2,1-7H3,(H2,30,31,32)
InChIKeyOHOYFEJNMWBWHJ-UHFFFAOYSA-N
XLogP7.62
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.56
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-bromo-3,5-ditert-butyl-4-[3-(3-methylsulfonylphenyl)prop-2-enylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-3,5-ditert-butyl-4-[3-(3-methylsulfonylphenyl)prop-2-enylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (CID 173246329) is [[2-bromo-3,5-ditert-butyl-4-[3-(3-methylsulfonylphenyl)prop-2-enylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-3,5-ditert-butyl-4-[3-(3-methylsulfonylphenyl)prop-2-enylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-3,5-ditert-butyl-4-[3-(3-methylsulfonylphenyl)prop-2-enylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is CC(C)(C)c1cc(C(F)(F)P(=O)(O)O)c(Br)c(C(C)(C)C)c1CSCC=Cc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of [[2-bromo-3,5-ditert-butyl-4-[3-(3-methylsulfonylphenyl)prop-2-enylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is OHOYFEJNMWBWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrF2O5PS2/c1-24(2,3)20-15-21(26(28,29)35(30,31)32)23(27)22(25(4,5)6)19(20)16-36-13-9-11-17-10-8-12-18(14-17)37(7,33)34/h8-12,14-15H,13,16H2,1-7H3,(H2,30,31,32).
What are the key properties of [[2-bromo-3,5-ditert-butyl-4-[3-(3-methylsulfonylphenyl)prop-2-enylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-3,5-ditert-butyl-4-[3-(3-methylsulfonylphenyl)prop-2-enylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 639.56 g/mol, XLogP of 7.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-3,5-ditert-butyl-4-[3-(3-methylsulfonylphenyl)prop-2-enylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 173246329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).