butan-2-yloxy-[[4-[[(2-chlorophenyl)sulfonyl-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphinic acid

C30H36ClF4NO8P2S — CID 87789696

IUPACbutan-2-yloxy-[[4-[[(2-chlorophenyl)sulfonyl-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphinic acid
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(CN(Cc2ccc(C(F)(F)P(=O)(O)OC(C)CC)cc2)S(=O)(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C30H36ClF4NO8P2S/c1-5-22(4)44-45(37,38)29(32,33)25-16-12-23(13-17-25)20-36(47(40,41)28-11-9-8-10-27(28)31)21-24-14-18-26(19-15-24)30(34,35)46(39,42-6-2)43-7-3/h8-19,22H,5-7,20-21H2,1-4H3,(H,37,38)
InChIKeyVRVDQGJMELHERJ-UHFFFAOYSA-N
MW744.08 g/mol
LogP9.10
Rot. Bonds17

About butan-2-yloxy-[[4-[[(2-chlorophenyl)sulfonyl-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphinic acid

butan-2-yloxy-[[4-[[(2-chlorophenyl)sulfonyl-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphinic acid (PubChem CID 87789696) has the molecular formula C30H36ClF4NO8P2S and a molecular weight of 744.08 g/mol. Its IUPAC name is butan-2-yloxy-[[4-[[(2-chlorophenyl)sulfonyl-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-[[4-[[(2-chlorophenyl)sulfonyl-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphinic acid
PubChem CID87789696
Molecular FormulaC30H36ClF4NO8P2S
Molecular Weight744.08 g/mol
Exact Mass743.13
IUPAC Namebutan-2-yloxy-[[4-[[(2-chlorophenyl)sulfonyl-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphinic acid
SMILESCCOP(=O)(OCC)C(F)(F)c1ccc(CN(Cc2ccc(C(F)(F)P(=O)(O)OC(C)CC)cc2)S(=O)(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C30H36ClF4NO8P2S/c1-5-22(4)44-45(37,38)29(32,33)25-16-12-23(13-17-25)20-36(47(40,41)28-11-9-8-10-27(28)31)21-24-14-18-26(19-15-24)30(34,35)46(39,42-6-2)43-7-3/h8-19,22H,5-7,20-21H2,1-4H3,(H,37,38)
InChIKeyVRVDQGJMELHERJ-UHFFFAOYSA-N
XLogP9.10
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.08
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[[4-[[(2-chlorophenyl)sulfonyl-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphinic acid?
The IUPAC name of butan-2-yloxy-[[4-[[(2-chlorophenyl)sulfonyl-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphinic acid (CID 87789696) is butan-2-yloxy-[[4-[[(2-chlorophenyl)sulfonyl-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphinic acid.
What is the SMILES notation for butan-2-yloxy-[[4-[[(2-chlorophenyl)sulfonyl-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphinic acid?
The canonical SMILES for butan-2-yloxy-[[4-[[(2-chlorophenyl)sulfonyl-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphinic acid is CCOP(=O)(OCC)C(F)(F)c1ccc(CN(Cc2ccc(C(F)(F)P(=O)(O)OC(C)CC)cc2)S(=O)(=O)c2ccccc2Cl)cc1.
What is the InChIKey of butan-2-yloxy-[[4-[[(2-chlorophenyl)sulfonyl-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphinic acid?
The InChIKey is VRVDQGJMELHERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClF4NO8P2S/c1-5-22(4)44-45(37,38)29(32,33)25-16-12-23(13-17-25)20-36(47(40,41)28-11-9-8-10-27(28)31)21-24-14-18-26(19-15-24)30(34,35)46(39,42-6-2)43-7-3/h8-19,22H,5-7,20-21H2,1-4H3,(H,37,38).
What are the key properties of butan-2-yloxy-[[4-[[(2-chlorophenyl)sulfonyl-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphinic acid?
butan-2-yloxy-[[4-[[(2-chlorophenyl)sulfonyl-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphinic acid has a molecular weight of 744.08 g/mol, XLogP of 9.10, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-[[4-[[(2-chlorophenyl)sulfonyl-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphinic acid is sourced from PubChem (CID 87789696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).