2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride

C9H7ClFNO5S — CID 82909970

IUPAC2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride
SMILESC=CCOc1cc(F)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClFNO5S/c1-2-3-17-8-4-6(11)9(18(10,15)16)5-7(8)12(13)14/h2,4-5H,1,3H2
InChIKeyNRTWHIJQOHIIFK-UHFFFAOYSA-N
MW295.68 g/mol
LogP2.23
Rot. Bonds5

About 2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride

2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride (PubChem CID 82909970) has the molecular formula C9H7ClFNO5S and a molecular weight of 295.68 g/mol. Its IUPAC name is 2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride
PubChem CID82909970
Molecular FormulaC9H7ClFNO5S
Molecular Weight295.68 g/mol
Exact Mass294.97
IUPAC Name2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride
SMILESC=CCOc1cc(F)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClFNO5S/c1-2-3-17-8-4-6(11)9(18(10,15)16)5-7(8)12(13)14/h2,4-5H,1,3H2
InChIKeyNRTWHIJQOHIIFK-UHFFFAOYSA-N
XLogP2.23
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride
CID 82910135
4-(2-ethoxyethoxy)-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457148
4-but-2-ynoxy-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 82910709
4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid
CID 43247005
4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910786
4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 118845762
2-fluoro-4-(2-fluoroethoxy)-5-nitrobenzenesulfonamide
CID 80695092
1-chloro-2-methoxy-4-nitro-5-prop-2-enoxybenzene
CID 71300245
4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969628
4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 81106790
1-nitro-2,4-bis(prop-2-enoxy)benzene
CID 46210791
4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene
CID 162372472

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride?
The IUPAC name of 2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride (CID 82909970) is 2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride.
What is the SMILES notation for 2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride?
The canonical SMILES for 2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride is C=CCOc1cc(F)c(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride?
The InChIKey is NRTWHIJQOHIIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO5S/c1-2-3-17-8-4-6(11)9(18(10,15)16)5-7(8)12(13)14/h2,4-5H,1,3H2.
What are the key properties of 2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride?
2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride has a molecular weight of 295.68 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride is sourced from PubChem (CID 82909970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).