1-(diethoxyphosphorylmethyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)benzene

C15H16F9O5PS — CID 54260733

IUPAC1-(diethoxyphosphorylmethyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)benzene
SMILESCCOP(=O)(Cc1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)OCC
InChIInChI=1S/C15H16F9O5PS/c1-3-28-30(25,29-4-2)9-10-5-7-11(8-6-10)31(26,27)15(23,24)13(18,19)12(16,17)14(20,21)22/h5-8H,3-4,9H2,1-2H3
InChIKeyRDHVBFBXFHPBEV-UHFFFAOYSA-N
MW510.31 g/mol
LogP5.65
Rot. Bonds10

About 1-(diethoxyphosphorylmethyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)benzene

1-(diethoxyphosphorylmethyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)benzene (PubChem CID 54260733) has the molecular formula C15H16F9O5PS and a molecular weight of 510.31 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)benzene.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)benzene
PubChem CID54260733
Molecular FormulaC15H16F9O5PS
Molecular Weight510.31 g/mol
Exact Mass510.03
IUPAC Name1-(diethoxyphosphorylmethyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)benzene
SMILESCCOP(=O)(Cc1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)OCC
InChIInChI=1S/C15H16F9O5PS/c1-3-28-30(25,29-4-2)9-10-5-7-11(8-6-10)31(26,27)15(23,24)13(18,19)12(16,17)14(20,21)22/h5-8H,3-4,9H2,1-2H3
InChIKeyRDHVBFBXFHPBEV-UHFFFAOYSA-N
XLogP5.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.31
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)benzene?
The IUPAC name of 1-(diethoxyphosphorylmethyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)benzene (CID 54260733) is 1-(diethoxyphosphorylmethyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)benzene.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)benzene?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)benzene is CCOP(=O)(Cc1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)benzene?
The InChIKey is RDHVBFBXFHPBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F9O5PS/c1-3-28-30(25,29-4-2)9-10-5-7-11(8-6-10)31(26,27)15(23,24)13(18,19)12(16,17)14(20,21)22/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-(diethoxyphosphorylmethyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)benzene?
1-(diethoxyphosphorylmethyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)benzene has a molecular weight of 510.31 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)benzene is sourced from PubChem (CID 54260733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).