hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate

C13H15Cl2FO4S — CID 65374897

IUPAChexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
SMILESCCCCCCOC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Cl
InChIInChI=1S/C13H15Cl2FO4S/c1-2-3-4-5-6-20-13(17)9-7-12(21(15,18)19)11(16)8-10(9)14/h7-8H,2-6H2,1H3
InChIKeyPEPVFHOKCPLPEP-UHFFFAOYSA-N
MW357.23 g/mol
LogP4.14
Rot. Bonds7

About hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate

hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate (PubChem CID 65374897) has the molecular formula C13H15Cl2FO4S and a molecular weight of 357.23 g/mol. Its IUPAC name is hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate.

Molecular Properties

Compound Namehexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
PubChem CID65374897
Molecular FormulaC13H15Cl2FO4S
Molecular Weight357.23 g/mol
Exact Mass356.01
IUPAC Namehexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
SMILESCCCCCCOC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Cl
InChIInChI=1S/C13H15Cl2FO4S/c1-2-3-4-5-6-20-13(17)9-7-12(21(15,18)19)11(16)8-10(9)14/h7-8H,2-6H2,1H3
InChIKeyPEPVFHOKCPLPEP-UHFFFAOYSA-N
XLogP4.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375280
pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate
CID 65379672
decyl 2,4-dichloro-5-(ethylsulfamoyl)benzoate
CID 59912480
hexadecyl 2,5-dichlorobenzoate
CID 100931505
heptyl 2-chlorosulfonylbenzoate
CID 87744508
tert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
CID 65396935
heptyl 5-chloro-2-fluorobenzoate
CID 63840188
2-propoxyethyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375892
ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate
CID 165453287
3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65396391
3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 66225109
butyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65395773

Frequently Asked Questions

What is the IUPAC name of hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate?
The IUPAC name of hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate (CID 65374897) is hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate.
What is the SMILES notation for hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate?
The canonical SMILES for hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate is CCCCCCOC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Cl.
What is the InChIKey of hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate?
The InChIKey is PEPVFHOKCPLPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FO4S/c1-2-3-4-5-6-20-13(17)9-7-12(21(15,18)19)11(16)8-10(9)14/h7-8H,2-6H2,1H3.
What are the key properties of hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate?
hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate has a molecular weight of 357.23 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate is sourced from PubChem (CID 65374897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).