3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride

C11H9ClFNO5S — CID 104805777

IUPAC3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride
SMILESCC#CCCOc1c(F)cc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C11H9ClFNO5S/c1-2-3-4-5-19-11-9(13)6-8(14(15)16)7-10(11)20(12,17)18/h6-7H,4-5H2,1H3
InChIKeyHUUKVPKMZRYLIY-UHFFFAOYSA-N
MW321.71 g/mol
LogP2.45
Rot. Bonds5

About 3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride

3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride (PubChem CID 104805777) has the molecular formula C11H9ClFNO5S and a molecular weight of 321.71 g/mol. Its IUPAC name is 3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride
PubChem CID104805777
Molecular FormulaC11H9ClFNO5S
Molecular Weight321.71 g/mol
Exact Mass320.99
IUPAC Name3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride
SMILESCC#CCCOc1c(F)cc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C11H9ClFNO5S/c1-2-3-4-5-19-11-9(13)6-8(14(15)16)7-10(11)20(12,17)18/h6-7H,4-5H2,1H3
InChIKeyHUUKVPKMZRYLIY-UHFFFAOYSA-N
XLogP2.45
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.71
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride
CID 104805812
3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride
CID 81106047
2-(2-ethoxyethoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457157
2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 82927294
2-[2-(ethylamino)-2-oxoethoxy]-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 82914092
3-fluoro-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969400
2-(3,3-dimethylbutoxy)-3-fluoro-5-nitrobenzenesulfonamide
CID 61481383
2-(4-methoxybutoxy)-3-methyl-5-nitrobenzenesulfonyl chloride
CID 104647318
2-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969014
3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide
CID 114473027
3-fluoro-2-hydroxy-5-nitrobenzenesulfonyl chloride
CID 82915288
4-but-2-ynoxy-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 82910709

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride?
The IUPAC name of 3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride (CID 104805777) is 3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride?
The canonical SMILES for 3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride is CC#CCCOc1c(F)cc([N+](=O)[O-])cc1S(=O)(=O)Cl.
What is the InChIKey of 3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride?
The InChIKey is HUUKVPKMZRYLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO5S/c1-2-3-4-5-19-11-9(13)6-8(14(15)16)7-10(11)20(12,17)18/h6-7H,4-5H2,1H3.
What are the key properties of 3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride?
3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride has a molecular weight of 321.71 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride is sourced from PubChem (CID 104805777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).