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

C12H12Cl2FNO4S — CID 65396644

IUPAC5-chloro-2-fluoro-3-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCC1CCOC1)c1cc(Cl)cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C12H12Cl2FNO4S/c13-8-3-9(11(15)10(4-8)21(14,18)19)12(17)16-5-7-1-2-20-6-7/h3-4,7H,1-2,5-6H2,(H,16,17)
InChIKeyYZZSCDPTLKAMQH-UHFFFAOYSA-N
MW356.20 g/mol
LogP2.17
Rot. Bonds4

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

5-chloro-2-fluoro-3-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65396644) has the molecular formula C12H12Cl2FNO4S and a molecular weight of 356.20 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
PubChem CID65396644
Molecular FormulaC12H12Cl2FNO4S
Molecular Weight356.20 g/mol
Exact Mass354.98
IUPAC Name5-chloro-2-fluoro-3-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCC1CCOC1)c1cc(Cl)cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C12H12Cl2FNO4S/c13-8-3-9(11(15)10(4-8)21(14,18)19)12(17)16-5-7-1-2-20-6-7/h3-4,7H,1-2,5-6H2,(H,16,17)
InChIKeyYZZSCDPTLKAMQH-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-4-fluoro-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65397219
5-chloro-2-fluoro-3-(oxolan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 80714550
2,4-dimethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65398563
2-chloro-4-fluoro-N-(oxolan-3-ylmethyl)-5-sulfamoylbenzamide
CID 65387506
5-chloro-N-(cyclopentylmethyl)-2-fluoro-3-sulfamoylbenzamide
CID 65388548
3-amino-2,5-difluoro-N-(oxolan-3-ylmethyl)benzamide
CID 107120671
2-ethyl-5-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65396832
2-bromo-5-fluoro-N-(oxolan-3-ylmethyl)-3-sulfamoylbenzamide
CID 63932911
3-methyl-4-(oxolan-3-ylmethylcarbamoyl)thiophene-2-sulfonyl chloride
CID 79808782
4-chloro-3-(oxan-3-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65396604
5-bromo-2-chloro-N-(oxolan-3-ylmethyl)benzamide
CID 47179450
5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 82875290

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 5-chloro-2-fluoro-3-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride (CID 65396644) is 5-chloro-2-fluoro-3-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 5-chloro-2-fluoro-3-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 5-chloro-2-fluoro-3-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride is O=C(NCC1CCOC1)c1cc(Cl)cc(S(=O)(=O)Cl)c1F.
What is the InChIKey of 5-chloro-2-fluoro-3-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is YZZSCDPTLKAMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FNO4S/c13-8-3-9(11(15)10(4-8)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 5-chloro-2-fluoro-3-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride?
5-chloro-2-fluoro-3-(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 5-chloro-2-fluoro-3-(oxolan-3-ylmethylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65396644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).