4-[butan-2-ylsulfanyl(methoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene

C11H15ClFO3PS — CID 13050439

IUPAC4-[butan-2-ylsulfanyl(methoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene
SMILESCCC(C)SP(=O)(OC)Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H15ClFO3PS/c1-4-8(2)18-17(14,15-3)16-9-5-6-11(13)10(12)7-9/h5-8H,4H2,1-3H3
InChIKeyAPNDCUFSASNPPZ-UHFFFAOYSA-N
MW312.73 g/mol
LogP5.14
Rot. Bonds6

About 4-[butan-2-ylsulfanyl(methoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene

4-[butan-2-ylsulfanyl(methoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene (PubChem CID 13050439) has the molecular formula C11H15ClFO3PS and a molecular weight of 312.73 g/mol. Its IUPAC name is 4-[butan-2-ylsulfanyl(methoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene.

Molecular Properties

Compound Name4-[butan-2-ylsulfanyl(methoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene
PubChem CID13050439
Molecular FormulaC11H15ClFO3PS
Molecular Weight312.73 g/mol
Exact Mass312.02
IUPAC Name4-[butan-2-ylsulfanyl(methoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene
SMILESCCC(C)SP(=O)(OC)Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H15ClFO3PS/c1-4-8(2)18-17(14,15-3)16-9-5-6-11(13)10(12)7-9/h5-8H,4H2,1-3H3
InChIKeyAPNDCUFSASNPPZ-UHFFFAOYSA-N
XLogP5.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.73
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phosphoric acid, 4-chlorophenyl diethyl ester
CID 78759
Etaphos
CID 3034798
Phosphorothioic acid, O-(4-chlorophenyl) O-ethyl S-propyl ester
CID 198191
4-Chlorophenyl methyl ethylphosphonate
CID 118415
O-(3-Chlorophenyl) O-methyl phenylphosphonothioate
CID 155644
O-(4-Chlorophenyl) O,O-diethyl phosphorothioate
CID 165362
Phosphorothioic acid, O-(3-chlorophenyl) O,O-diethyl ester
CID 205587
3-Chlorophenyl diethyl phosphate
CID 520553
Dimethyl 4-chlorophenyl phosphate
CID 526174
4-Chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxy-2-fluorobenzene
CID 13079916
4-[Tert-butyl-(3-chloro-4-fluorophenoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene
CID 135086264
Dimethyl 4-chlorophenyl thiophosphate
CID 6426886

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-ylsulfanyl(methoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene?
The IUPAC name of 4-[butan-2-ylsulfanyl(methoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene (CID 13050439) is 4-[butan-2-ylsulfanyl(methoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene.
What is the SMILES notation for 4-[butan-2-ylsulfanyl(methoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene?
The canonical SMILES for 4-[butan-2-ylsulfanyl(methoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene is CCC(C)SP(=O)(OC)Oc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[butan-2-ylsulfanyl(methoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene?
The InChIKey is APNDCUFSASNPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFO3PS/c1-4-8(2)18-17(14,15-3)16-9-5-6-11(13)10(12)7-9/h5-8H,4H2,1-3H3.
What are the key properties of 4-[butan-2-ylsulfanyl(methoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene?
4-[butan-2-ylsulfanyl(methoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene has a molecular weight of 312.73 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-ylsulfanyl(methoxy)phosphoryl]oxy-2-chloro-1-fluorobenzene is sourced from PubChem (CID 13050439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).