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

C10H9Cl2FO4S — CID 81454558

IUPACpropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl
InChIInChI=1S/C10H9Cl2FO4S/c1-5(2)17-10(14)7-3-6(18(12,15)16)4-8(13)9(7)11/h3-5H,1-2H3
InChIKeyJIJSUSJTRJDHBL-UHFFFAOYSA-N
MW315.15 g/mol
LogP2.97
Rot. Bonds3

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

propan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate (PubChem CID 81454558) has the molecular formula C10H9Cl2FO4S and a molecular weight of 315.15 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
PubChem CID81454558
Molecular FormulaC10H9Cl2FO4S
Molecular Weight315.15 g/mol
Exact Mass313.96
IUPAC Namepropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
SMILESCC(C)OC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl
InChIInChI=1S/C10H9Cl2FO4S/c1-5(2)17-10(14)7-3-6(18(12,15)16)4-8(13)9(7)11/h3-5H,1-2H3
InChIKeyJIJSUSJTRJDHBL-UHFFFAOYSA-N
XLogP2.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 102988339
1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 103491115
4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 81454109
4-chloro-3-(2,3-dimethylbutylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 81454208
cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 81454114
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
4-chloro-3,5-difluorobenzenesulfonyl chloride
CID 84705948
4-chloro-3-(cyclopropylmethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 81453179
3,5-difluoro-4-propan-2-yloxybenzenesulfonyl chloride
CID 115704040
4-methylpentyl 2-chloro-3-fluoro-5-sulfamoylbenzoate
CID 81454421
2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate
CID 65374883

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate?
The IUPAC name of propan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate (CID 81454558) is propan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate is CC(C)OC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1Cl.
What is the InChIKey of propan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate?
The InChIKey is JIJSUSJTRJDHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2FO4S/c1-5(2)17-10(14)7-3-6(18(12,15)16)4-8(13)9(7)11/h3-5H,1-2H3.
What are the key properties of propan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate?
propan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate has a molecular weight of 315.15 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate is sourced from PubChem (CID 81454558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).