methyl 6-chlorosulfonyl-3-fluoro-2-nitrobenzoate

C8H5ClFNO6S — CID 172969892

IUPACmethyl 6-chlorosulfonyl-3-fluoro-2-nitrobenzoate
SMILESCOC(=O)c1c(S(=O)(=O)Cl)ccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5ClFNO6S/c1-17-8(12)6-5(18(9,15)16)3-2-4(10)7(6)11(13)14/h2-3H,1H3
InChIKeyCAZYVRMTWRTNGM-UHFFFAOYSA-N
MW297.65 g/mol
LogP1.45
Rot. Bonds3

About methyl 6-chlorosulfonyl-3-fluoro-2-nitrobenzoate

methyl 6-chlorosulfonyl-3-fluoro-2-nitrobenzoate (PubChem CID 172969892) has the molecular formula C8H5ClFNO6S and a molecular weight of 297.65 g/mol. Its IUPAC name is methyl 6-chlorosulfonyl-3-fluoro-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 6-chlorosulfonyl-3-fluoro-2-nitrobenzoate
PubChem CID172969892
Molecular FormulaC8H5ClFNO6S
Molecular Weight297.65 g/mol
Exact Mass296.95
IUPAC Namemethyl 6-chlorosulfonyl-3-fluoro-2-nitrobenzoate
SMILESCOC(=O)c1c(S(=O)(=O)Cl)ccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5ClFNO6S/c1-17-8(12)6-5(18(9,15)16)3-2-4(10)7(6)11(13)14/h2-3H,1H3
InChIKeyCAZYVRMTWRTNGM-UHFFFAOYSA-N
XLogP1.45
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.65
LogP ≤ 51.45
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

4-fluoro-2-methoxy-3-nitrobenzenesulfonyl chloride
CID 131271024
methyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate
CID 79773539
3,6-difluoro-2-nitrobenzenesulfonyl chloride
CID 131500772
methyl 3,4-difluoro-2-nitrobenzoate
CID 134648338
methyl 2-bromo-4-fluoro-3-nitrobenzoate
CID 131273963
1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 130953642
4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride
CID 172969626
2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969157
methyl 2-acetyloxy-6-fluoro-3-nitrobenzoate
CID 134104150
2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65373920
methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate
CID 131511242
3,6-difluoro-2-nitrobenzamide
CID 131169296

Frequently Asked Questions

What is the IUPAC name of methyl 6-chlorosulfonyl-3-fluoro-2-nitrobenzoate?
The IUPAC name of methyl 6-chlorosulfonyl-3-fluoro-2-nitrobenzoate (CID 172969892) is methyl 6-chlorosulfonyl-3-fluoro-2-nitrobenzoate.
What is the SMILES notation for methyl 6-chlorosulfonyl-3-fluoro-2-nitrobenzoate?
The canonical SMILES for methyl 6-chlorosulfonyl-3-fluoro-2-nitrobenzoate is COC(=O)c1c(S(=O)(=O)Cl)ccc(F)c1[N+](=O)[O-].
What is the InChIKey of methyl 6-chlorosulfonyl-3-fluoro-2-nitrobenzoate?
The InChIKey is CAZYVRMTWRTNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFNO6S/c1-17-8(12)6-5(18(9,15)16)3-2-4(10)7(6)11(13)14/h2-3H,1H3.
What are the key properties of methyl 6-chlorosulfonyl-3-fluoro-2-nitrobenzoate?
methyl 6-chlorosulfonyl-3-fluoro-2-nitrobenzoate has a molecular weight of 297.65 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chlorosulfonyl-3-fluoro-2-nitrobenzoate is sourced from PubChem (CID 172969892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).