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

C11H8Cl3FO4S — CID 65397135

IUPACcyclopropylmethyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
SMILESO=C(OCC1CC1)c1cc(F)c(Cl)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C11H8Cl3FO4S/c12-8-6(11(16)19-4-5-1-2-5)3-7(15)9(13)10(8)20(14,17)18/h3,5H,1-2,4H2
InChIKeyZEHOSHQLQDOELA-UHFFFAOYSA-N
MW361.61 g/mol
LogP3.63
Rot. Bonds4

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

cyclopropylmethyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate (PubChem CID 65397135) has the molecular formula C11H8Cl3FO4S and a molecular weight of 361.61 g/mol. Its IUPAC name is cyclopropylmethyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate.

Molecular Properties

Compound Namecyclopropylmethyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
PubChem CID65397135
Molecular FormulaC11H8Cl3FO4S
Molecular Weight361.61 g/mol
Exact Mass359.92
IUPAC Namecyclopropylmethyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
SMILESO=C(OCC1CC1)c1cc(F)c(Cl)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C11H8Cl3FO4S/c12-8-6(11(16)19-4-5-1-2-5)3-7(15)9(13)10(8)20(14,17)18/h3,5H,1-2,4H2
InChIKeyZEHOSHQLQDOELA-UHFFFAOYSA-N
XLogP3.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.61
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyclopropylmethyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 65396721
3-methylbutyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 65373326
oxetan-3-yl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate
CID 102608571
3-carbamoyl-2,6-dichloro-5-fluorobenzenesulfonyl chloride
CID 65367638
cyclopentylmethyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 66324019
cyclopentylmethyl 3-chlorosulfonyl-2,5-difluorobenzoate
CID 66322090
cyclopropylmethyl 2-amino-4-chlorobenzoate
CID 28690164
2-chloro-3-[cyclopropylmethyl(methyl)carbamoyl]-5,6-difluorobenzenesulfonyl chloride
CID 65370781
4-chloro-3-(cyclopropylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 81453179
oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
CID 65373752
cyclohexylmethyl 4-amino-2-fluorobenzoate
CID 55125027
tert-butyl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate
CID 65380219

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate?
The IUPAC name of cyclopropylmethyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate (CID 65397135) is cyclopropylmethyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate.
What is the SMILES notation for cyclopropylmethyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate?
The canonical SMILES for cyclopropylmethyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate is O=C(OCC1CC1)c1cc(F)c(Cl)c(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of cyclopropylmethyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate?
The InChIKey is ZEHOSHQLQDOELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3FO4S/c12-8-6(11(16)19-4-5-1-2-5)3-7(15)9(13)10(8)20(14,17)18/h3,5H,1-2,4H2.
What are the key properties of cyclopropylmethyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate?
cyclopropylmethyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate has a molecular weight of 361.61 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 cyclopropylmethyl 2,4-dichloro-3-chlorosulfonyl-5-fluorobenzoate is sourced from PubChem (CID 65397135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).