pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate

C12H13Cl2FO4S — CID 102988339

IUPACpentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
SMILESCCCC(C)OC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl
InChIInChI=1S/C12H13Cl2FO4S/c1-3-4-7(2)19-12(16)9-5-8(20(14,17)18)6-10(15)11(9)13/h5-7H,3-4H2,1-2H3
InChIKeyRAJRNYLUFJNLEW-UHFFFAOYSA-N
MW343.20 g/mol
LogP3.75
Rot. Bonds5

About pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate

pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate (PubChem CID 102988339) has the molecular formula C12H13Cl2FO4S and a molecular weight of 343.20 g/mol. Its IUPAC name is pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate.

Molecular Properties

Compound Namepentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
PubChem CID102988339
Molecular FormulaC12H13Cl2FO4S
Molecular Weight343.20 g/mol
Exact Mass341.99
IUPAC Namepentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
SMILESCCCC(C)OC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl
InChIInChI=1S/C12H13Cl2FO4S/c1-3-4-7(2)19-12(16)9-5-8(20(14,17)18)6-10(15)11(9)13/h5-7H,3-4H2,1-2H3
InChIKeyRAJRNYLUFJNLEW-UHFFFAOYSA-N
XLogP3.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 103491115
propan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 81454558
4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 81454109
4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 81454208
4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 81453450
4-chloro-3-fluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 81454555
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate
CID 103491122
pentan-2-yl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 102988385
cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 81454114
pentan-2-yl 3-amino-2,4,5-trifluorobenzoate
CID 139669198
4-chloro-3-(cyclopropylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 81453179
4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate
CID 81454421

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate?
The IUPAC name of pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate (CID 102988339) is pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate.
What is the SMILES notation for pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate?
The canonical SMILES for pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate is CCCC(C)OC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl.
What is the InChIKey of pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate?
The InChIKey is RAJRNYLUFJNLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2FO4S/c1-3-4-7(2)19-12(16)9-5-8(20(14,17)18)6-10(15)11(9)13/h5-7H,3-4H2,1-2H3.
What are the key properties of pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate?
pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate has a molecular weight of 343.20 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate is sourced from PubChem (CID 102988339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).