methyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate

C8H4ClF2NO6S — CID 79773539

IUPACmethyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate
SMILESCOC(=O)c1c(F)c([N+](=O)[O-])cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C8H4ClF2NO6S/c1-18-8(13)5-6(10)3(12(14)15)2-4(7(5)11)19(9,16)17/h2H,1H3
InChIKeyGKMCAQWHOWDODT-UHFFFAOYSA-N
MW315.64 g/mol
LogP1.59
Rot. Bonds3

About methyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate

methyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate (PubChem CID 79773539) has the molecular formula C8H4ClF2NO6S and a molecular weight of 315.64 g/mol. Its IUPAC name is methyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate
PubChem CID79773539
Molecular FormulaC8H4ClF2NO6S
Molecular Weight315.64 g/mol
Exact Mass314.94
IUPAC Namemethyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate
SMILESCOC(=O)c1c(F)c([N+](=O)[O-])cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C8H4ClF2NO6S/c1-18-8(13)5-6(10)3(12(14)15)2-4(7(5)11)19(9,16)17/h2H,1H3
InChIKeyGKMCAQWHOWDODT-UHFFFAOYSA-N
XLogP1.59
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.64
LogP ≤ 51.59
H-Bond Donors ≤ 50
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

methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate
CID 131511242
methyl 6-chlorosulfonyl-3-fluoro-2-nitrobenzoate
CID 172969892
methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate
CID 167459516
2,6-difluoro-N,N-dimethyl-3-nitro-5-sulfamoylbenzamide
CID 79773474
4-acetamido-6-nitrobenzene-1,3-disulfonyl chloride
CID 163601250
methyl 4-fluoro-2-methyl-6-nitrobenzoate
CID 134647711
methyl 2-fluoro-6-formamido-3-nitrobenzoate
CID 168653336
methyl 2-fluoro-3-methyl-4-nitrobenzoate
CID 90442178
4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 118845762
methyl 4-chloro-3-nitro-5-sulfamoylbenzoate
CID 18945444
methyl 2-acetyloxy-6-fluoro-3-nitrobenzoate
CID 134104150
2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 171005589

Frequently Asked Questions

What is the IUPAC name of methyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate?
The IUPAC name of methyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate (CID 79773539) is methyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate.
What is the SMILES notation for methyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate?
The canonical SMILES for methyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate is COC(=O)c1c(F)c([N+](=O)[O-])cc(S(=O)(=O)Cl)c1F.
What is the InChIKey of methyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate?
The InChIKey is GKMCAQWHOWDODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NO6S/c1-18-8(13)5-6(10)3(12(14)15)2-4(7(5)11)19(9,16)17/h2H,1H3.
What are the key properties of methyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate?
methyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate has a molecular weight of 315.64 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate is sourced from PubChem (CID 79773539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).