4-(chloromethyl)benzenesulfonyl fluoride;4-(diethoxyphosphorylmethyl)benzenesulfonyl fluoride

C18H22ClF2O7PS2 — CID 88742427

IUPAC4-(chloromethyl)benzenesulfonyl fluoride;4-(diethoxyphosphorylmethyl)benzenesulfonyl fluoride
SMILESCCOP(=O)(Cc1ccc(S(=O)(=O)F)cc1)OCC.O=S(=O)(F)c1ccc(CCl)cc1
InChIInChI=1S/C11H16FO5PS.C7H6ClFO2S/c1-3-16-18(13,17-4-2)9-10-5-7-11(8-6-10)19(12,14)15;8-5-6-1-3-7(4-2-6)12(9,10)11/h5-8H,3-4,9H2,1-2H3;1-4H,5H2
InChIKeyQTZMRUCJEJBPQG-UHFFFAOYSA-N
MW518.92 g/mol
LogP5.19
Rot. Bonds9

About 4-(chloromethyl)benzenesulfonyl fluoride;4-(diethoxyphosphorylmethyl)benzenesulfonyl fluoride

4-(chloromethyl)benzenesulfonyl fluoride;4-(diethoxyphosphorylmethyl)benzenesulfonyl fluoride (PubChem CID 88742427) has the molecular formula C18H22ClF2O7PS2 and a molecular weight of 518.92 g/mol. Its IUPAC name is 4-(chloromethyl)benzenesulfonyl fluoride;4-(diethoxyphosphorylmethyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-(chloromethyl)benzenesulfonyl fluoride;4-(diethoxyphosphorylmethyl)benzenesulfonyl fluoride
PubChem CID88742427
Molecular FormulaC18H22ClF2O7PS2
Molecular Weight518.92 g/mol
Exact Mass518.02
IUPAC Name4-(chloromethyl)benzenesulfonyl fluoride;4-(diethoxyphosphorylmethyl)benzenesulfonyl fluoride
SMILESCCOP(=O)(Cc1ccc(S(=O)(=O)F)cc1)OCC.O=S(=O)(F)c1ccc(CCl)cc1
InChIInChI=1S/C11H16FO5PS.C7H6ClFO2S/c1-3-16-18(13,17-4-2)9-10-5-7-11(8-6-10)19(12,14)15;8-5-6-1-3-7(4-2-6)12(9,10)11/h5-8H,3-4,9H2,1-2H3;1-4H,5H2
InChIKeyQTZMRUCJEJBPQG-UHFFFAOYSA-N
XLogP5.19
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.92
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)benzenesulfonyl fluoride;4-(diethoxyphosphorylmethyl)benzenesulfonyl fluoride?
The IUPAC name of 4-(chloromethyl)benzenesulfonyl fluoride;4-(diethoxyphosphorylmethyl)benzenesulfonyl fluoride (CID 88742427) is 4-(chloromethyl)benzenesulfonyl fluoride;4-(diethoxyphosphorylmethyl)benzenesulfonyl fluoride.
What is the SMILES notation for 4-(chloromethyl)benzenesulfonyl fluoride;4-(diethoxyphosphorylmethyl)benzenesulfonyl fluoride?
The canonical SMILES for 4-(chloromethyl)benzenesulfonyl fluoride;4-(diethoxyphosphorylmethyl)benzenesulfonyl fluoride is CCOP(=O)(Cc1ccc(S(=O)(=O)F)cc1)OCC.O=S(=O)(F)c1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)benzenesulfonyl fluoride;4-(diethoxyphosphorylmethyl)benzenesulfonyl fluoride?
The InChIKey is QTZMRUCJEJBPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FO5PS.C7H6ClFO2S/c1-3-16-18(13,17-4-2)9-10-5-7-11(8-6-10)19(12,14)15;8-5-6-1-3-7(4-2-6)12(9,10)11/h5-8H,3-4,9H2,1-2H3;1-4H,5H2.
What are the key properties of 4-(chloromethyl)benzenesulfonyl fluoride;4-(diethoxyphosphorylmethyl)benzenesulfonyl fluoride?
4-(chloromethyl)benzenesulfonyl fluoride;4-(diethoxyphosphorylmethyl)benzenesulfonyl fluoride has a molecular weight of 518.92 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)benzenesulfonyl fluoride;4-(diethoxyphosphorylmethyl)benzenesulfonyl fluoride is sourced from PubChem (CID 88742427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).