2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate

C10H9ClF2O5S — CID 65374883

IUPAC2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate
SMILESCOCCOC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1F
InChIInChI=1S/C10H9ClF2O5S/c1-17-2-3-18-10(14)7-4-6(19(11,15)16)5-8(12)9(7)13/h4-5H,2-3H2,1H3
InChIKeyBTGPTQVTBVLRAH-UHFFFAOYSA-N
MW314.69 g/mol
LogP1.70
Rot. Bonds5

About 2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate

2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate (PubChem CID 65374883) has the molecular formula C10H9ClF2O5S and a molecular weight of 314.69 g/mol. Its IUPAC name is 2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate.

Molecular Properties

Compound Name2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate
PubChem CID65374883
Molecular FormulaC10H9ClF2O5S
Molecular Weight314.69 g/mol
Exact Mass313.98
IUPAC Name2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate
SMILESCOCCOC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1F
InChIInChI=1S/C10H9ClF2O5S/c1-17-2-3-18-10(14)7-4-6(19(11,15)16)5-8(12)9(7)13/h4-5H,2-3H2,1H3
InChIKeyBTGPTQVTBVLRAH-UHFFFAOYSA-N
XLogP1.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.69
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyclobutylethyl 5-chlorosulfonyl-2,3-difluorobenzoate
CID 106206977
3-[ethyl(2-methoxyethyl)carbamoyl]-4,5-difluorobenzenesulfonyl chloride
CID 65372146
2-methoxyethyl 5-chlorosulfonyl-2-methylbenzoate
CID 65375266
5-chlorosulfonyl-2,3-difluorobenzoyl chloride
CID 116739963
methyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 106751284
2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate
CID 65375465
3,4-difluoro-5-(2-methylbutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368447
2-methoxyethyl 2-chlorosulfonylbenzoate
CID 11572692
4-chloro-3-fluoro-5-[(3-methoxy-2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 81453450
3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride
CID 103465632
2-hydroxyethyl 2,4,5-trifluoro-3-methoxybenzoate;methanesulfonic acid
CID 87347353
2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65373920

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate?
The IUPAC name of 2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate (CID 65374883) is 2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate.
What is the SMILES notation for 2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate?
The canonical SMILES for 2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate is COCCOC(=O)c1cc(S(=O)(=O)Cl)cc(F)c1F.
What is the InChIKey of 2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate?
The InChIKey is BTGPTQVTBVLRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O5S/c1-17-2-3-18-10(14)7-4-6(19(11,15)16)5-8(12)9(7)13/h4-5H,2-3H2,1H3.
What are the key properties of 2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate?
2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate has a molecular weight of 314.69 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-chlorosulfonyl-2,3-difluorobenzoate is sourced from PubChem (CID 65374883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).