propyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate

C10H8Cl3FO4S — CID 65396721

IUPACpropyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
SMILESCCCOC(=O)c1cc(F)c(Cl)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C10H8Cl3FO4S/c1-2-3-18-10(15)5-4-6(14)8(12)9(7(5)11)19(13,16)17/h4H,2-3H2,1H3
InChIKeyWSYLZPNVQBZTRV-UHFFFAOYSA-N
MW349.59 g/mol
LogP3.63
Rot. Bonds4

About propyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate

propyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate (PubChem CID 65396721) has the molecular formula C10H8Cl3FO4S and a molecular weight of 349.59 g/mol. Its IUPAC name is propyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate.

Molecular Properties

Compound Namepropyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
PubChem CID65396721
Molecular FormulaC10H8Cl3FO4S
Molecular Weight349.59 g/mol
Exact Mass347.92
IUPAC Namepropyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
SMILESCCCOC(=O)c1cc(F)c(Cl)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C10H8Cl3FO4S/c1-2-3-18-10(15)5-4-6(14)8(12)9(7(5)11)19(13,16)17/h4H,2-3H2,1H3
InChIKeyWSYLZPNVQBZTRV-UHFFFAOYSA-N
XLogP3.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.59
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 65373326
cyclopropylmethyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 65397135
3-carbamoyl-2,6-dichloro-5-fluorobenzenesulfonyl chloride
CID 65367638
propyl 2,3,4,5-tetrafluorobenzoate
CID 78968858
propyl 3-chlorosulfonyl-4-fluorothiophene-2-carboxylate
CID 18434630
oxetan-3-yl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 102608571
ethyl 2,3,4-trichloro-5-fluorobenzoate
CID 81445840
propyl 2,3,5-trichlorobenzoate
CID 22448170
tert-butyl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate
CID 65380219
2-chloro-3-(ethylcarbamoyl)-5,6-difluorobenzenesulfonyl chloride
CID 65367815
2-propoxyethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 65373182
propyl 2,5-dichlorobenzoate
CID 43389536

Frequently Asked Questions

What is the IUPAC name of propyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate?
The IUPAC name of propyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate (CID 65396721) is propyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate.
What is the SMILES notation for propyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate?
The canonical SMILES for propyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate is CCCOC(=O)c1cc(F)c(Cl)c(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of propyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate?
The InChIKey is WSYLZPNVQBZTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3FO4S/c1-2-3-18-10(15)5-4-6(14)8(12)9(7(5)11)19(13,16)17/h4H,2-3H2,1H3.
What are the key properties of propyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate?
propyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate has a molecular weight of 349.59 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate is sourced from PubChem (CID 65396721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).