4-but-2-ynoxy-2-fluoro-5-nitrobenzenesulfonyl chloride

C10H7ClFNO5S — CID 82910709

IUPAC4-but-2-ynoxy-2-fluoro-5-nitrobenzenesulfonyl chloride
SMILESCC#CCOc1cc(F)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7ClFNO5S/c1-2-3-4-18-9-5-7(12)10(19(11,16)17)6-8(9)13(14)15/h5-6H,4H2,1H3
InChIKeyNGEHMFXVQHLHJP-UHFFFAOYSA-N
MW307.69 g/mol
LogP2.06
Rot. Bonds4

About 4-but-2-ynoxy-2-fluoro-5-nitrobenzenesulfonyl chloride

4-but-2-ynoxy-2-fluoro-5-nitrobenzenesulfonyl chloride (PubChem CID 82910709) has the molecular formula C10H7ClFNO5S and a molecular weight of 307.69 g/mol. Its IUPAC name is 4-but-2-ynoxy-2-fluoro-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-but-2-ynoxy-2-fluoro-5-nitrobenzenesulfonyl chloride
PubChem CID82910709
Molecular FormulaC10H7ClFNO5S
Molecular Weight307.69 g/mol
Exact Mass306.97
IUPAC Name4-but-2-ynoxy-2-fluoro-5-nitrobenzenesulfonyl chloride
SMILESCC#CCOc1cc(F)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7ClFNO5S/c1-2-3-4-18-9-5-7(12)10(19(11,16)17)6-8(9)13(14)15/h5-6H,4H2,1H3
InChIKeyNGEHMFXVQHLHJP-UHFFFAOYSA-N
XLogP2.06
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride
CID 82909970
4-(2-ethoxyethoxy)-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457148
2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride
CID 82910135
4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid
CID 43247005
4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 118845762
4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 81106790
3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride
CID 104805777
(4-but-2-ynoxy-3-nitrophenyl)methanamine
CID 62311127
2-fluoro-4-(2-fluoroethoxy)-5-nitrobenzenesulfonamide
CID 80695092
4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969628
4-but-2-ynoxy-2-methyl-5-propan-2-ylbenzenesulfonyl chloride
CID 82909797
4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 60925968

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxy-2-fluoro-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-but-2-ynoxy-2-fluoro-5-nitrobenzenesulfonyl chloride (CID 82910709) is 4-but-2-ynoxy-2-fluoro-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-but-2-ynoxy-2-fluoro-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-but-2-ynoxy-2-fluoro-5-nitrobenzenesulfonyl chloride is CC#CCOc1cc(F)c(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-but-2-ynoxy-2-fluoro-5-nitrobenzenesulfonyl chloride?
The InChIKey is NGEHMFXVQHLHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO5S/c1-2-3-4-18-9-5-7(12)10(19(11,16)17)6-8(9)13(14)15/h5-6H,4H2,1H3.
What are the key properties of 4-but-2-ynoxy-2-fluoro-5-nitrobenzenesulfonyl chloride?
4-but-2-ynoxy-2-fluoro-5-nitrobenzenesulfonyl chloride has a molecular weight of 307.69 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-2-fluoro-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 82910709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).