2-[2-(ethylamino)-2-oxoethoxy]-3-fluoro-5-nitrobenzenesulfonyl chloride

C10H10ClFN2O6S — CID 82914092

IUPAC2-[2-(ethylamino)-2-oxoethoxy]-3-fluoro-5-nitrobenzenesulfonyl chloride
SMILESCCNC(=O)COc1c(F)cc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C10H10ClFN2O6S/c1-2-13-9(15)5-20-10-7(12)3-6(14(16)17)4-8(10)21(11,18)19/h3-4H,2,5H2,1H3,(H,13,15)
InChIKeyBMJDYYCXILDLKL-UHFFFAOYSA-N
MW340.72 g/mol
LogP1.18
Rot. Bonds6

About 2-[2-(ethylamino)-2-oxoethoxy]-3-fluoro-5-nitrobenzenesulfonyl chloride

2-[2-(ethylamino)-2-oxoethoxy]-3-fluoro-5-nitrobenzenesulfonyl chloride (PubChem CID 82914092) has the molecular formula C10H10ClFN2O6S and a molecular weight of 340.72 g/mol. Its IUPAC name is 2-[2-(ethylamino)-2-oxoethoxy]-3-fluoro-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-[2-(ethylamino)-2-oxoethoxy]-3-fluoro-5-nitrobenzenesulfonyl chloride
PubChem CID82914092
Molecular FormulaC10H10ClFN2O6S
Molecular Weight340.72 g/mol
Exact Mass339.99
IUPAC Name2-[2-(ethylamino)-2-oxoethoxy]-3-fluoro-5-nitrobenzenesulfonyl chloride
SMILESCCNC(=O)COc1c(F)cc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C10H10ClFN2O6S/c1-2-13-9(15)5-20-10-7(12)3-6(14(16)17)4-8(10)21(11,18)19/h3-4H,2,5H2,1H3,(H,13,15)
InChIKeyBMJDYYCXILDLKL-UHFFFAOYSA-N
XLogP1.18
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.72
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorobenzenesulfonyl chloride
CID 82921031
2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 82927294
2-(2-ethoxyethoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457157
3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride
CID 81106047
3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride
CID 104805777
3-fluoro-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969400
3-fluoro-2-(2-methylidenebutoxy)-5-nitrobenzenesulfonamide
CID 82915285
4-[2-(ethylamino)-2-oxoethoxy]-3-fluorobenzenesulfonyl chloride
CID 82917384
2-bromo-3-(ethylcarbamoyl)-5-nitrobenzenesulfonyl chloride
CID 65368116
2-(2,6-difluoro-4-nitrophenoxy)acetic acid
CID 18794292
3-fluoro-2-hydroxy-5-nitrobenzenesulfonyl chloride
CID 82915288
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylamino)-2-oxoethoxy]-3-fluoro-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-[2-(ethylamino)-2-oxoethoxy]-3-fluoro-5-nitrobenzenesulfonyl chloride (CID 82914092) is 2-[2-(ethylamino)-2-oxoethoxy]-3-fluoro-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-[2-(ethylamino)-2-oxoethoxy]-3-fluoro-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-[2-(ethylamino)-2-oxoethoxy]-3-fluoro-5-nitrobenzenesulfonyl chloride is CCNC(=O)COc1c(F)cc([N+](=O)[O-])cc1S(=O)(=O)Cl.
What is the InChIKey of 2-[2-(ethylamino)-2-oxoethoxy]-3-fluoro-5-nitrobenzenesulfonyl chloride?
The InChIKey is BMJDYYCXILDLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN2O6S/c1-2-13-9(15)5-20-10-7(12)3-6(14(16)17)4-8(10)21(11,18)19/h3-4H,2,5H2,1H3,(H,13,15).
What are the key properties of 2-[2-(ethylamino)-2-oxoethoxy]-3-fluoro-5-nitrobenzenesulfonyl chloride?
2-[2-(ethylamino)-2-oxoethoxy]-3-fluoro-5-nitrobenzenesulfonyl chloride has a molecular weight of 340.72 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylamino)-2-oxoethoxy]-3-fluoro-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 82914092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).