2-chloro-4-fluoro-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride

C12H12Cl2FNO4S — CID 65397219

IUPAC2-chloro-4-fluoro-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCC1CCOC1)c1cc(S(=O)(=O)Cl)c(Cl)cc1F
InChIInChI=1S/C12H12Cl2FNO4S/c13-9-4-10(15)8(3-11(9)21(14,18)19)12(17)16-5-7-1-2-20-6-7/h3-4,7H,1-2,5-6H2,(H,16,17)
InChIKeyOKNIDTGNFZWAJS-UHFFFAOYSA-N
MW356.20 g/mol
LogP2.17
Rot. Bonds4

About 2-chloro-4-fluoro-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride

2-chloro-4-fluoro-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65397219) has the molecular formula C12H12Cl2FNO4S and a molecular weight of 356.20 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
PubChem CID65397219
Molecular FormulaC12H12Cl2FNO4S
Molecular Weight356.20 g/mol
Exact Mass354.98
IUPAC Name2-chloro-4-fluoro-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCC1CCOC1)c1cc(S(=O)(=O)Cl)c(Cl)cc1F
InChIInChI=1S/C12H12Cl2FNO4S/c13-9-4-10(15)8(3-11(9)21(14,18)19)12(17)16-5-7-1-2-20-6-7/h3-4,7H,1-2,5-6H2,(H,16,17)
InChIKeyOKNIDTGNFZWAJS-UHFFFAOYSA-N
XLogP2.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-(cyclopentylmethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65372080
2-chloro-4-fluoro-N-(oxolan-3-ylmethyl)-5-sulfamoylbenzamide
CID 65387506
5-chloro-2-fluoro-3-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65396644
2,4-dimethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65398563
2-chloro-4-fluoro-5-(oxan-4-ylcarbamoyl)benzenesulfonyl chloride
CID 65372295
2-bromo-5-(cyclopropylmethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65370657
4-amino-2-chloro-N-(oxolan-3-ylmethyl)benzamide
CID 61112400
4-chloro-3-(oxan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65396604
5-bromo-2-chloro-N-(oxolan-3-ylmethyl)benzamide
CID 47179450
2-ethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65396832
2-fluoro-4-methoxy-N-(oxolan-3-ylmethyl)benzamide
CID 113222377
2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)-3-sulfamoylbenzamide
CID 63932911

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2-chloro-4-fluoro-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride (CID 65397219) is 2-chloro-4-fluoro-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-chloro-4-fluoro-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2-chloro-4-fluoro-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride is O=C(NCC1CCOC1)c1cc(S(=O)(=O)Cl)c(Cl)cc1F.
What is the InChIKey of 2-chloro-4-fluoro-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is OKNIDTGNFZWAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FNO4S/c13-9-4-10(15)8(3-11(9)21(14,18)19)12(17)16-5-7-1-2-20-6-7/h3-4,7H,1-2,5-6H2,(H,16,17).
What are the key properties of 2-chloro-4-fluoro-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride?
2-chloro-4-fluoro-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 356.20 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65397219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).