4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride

C10H11ClFNO5S — CID 81106790

IUPAC4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
SMILESCc1cc(OCCCF)c([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C10H11ClFNO5S/c1-7-5-9(18-4-2-3-12)8(13(14)15)6-10(7)19(11,16)17/h5-6H,2-4H2,1H3
InChIKeyNHFQMNICTLCUQJ-UHFFFAOYSA-N
MW311.72 g/mol
LogP2.57
Rot. Bonds6

About 4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride

4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride (PubChem CID 81106790) has the molecular formula C10H11ClFNO5S and a molecular weight of 311.72 g/mol. Its IUPAC name is 4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
PubChem CID81106790
Molecular FormulaC10H11ClFNO5S
Molecular Weight311.72 g/mol
Exact Mass311.00
IUPAC Name4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
SMILESCc1cc(OCCCF)c([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C10H11ClFNO5S/c1-7-5-9(18-4-2-3-12)8(13(14)15)6-10(7)19(11,16)17/h5-6H,2-4H2,1H3
InChIKeyNHFQMNICTLCUQJ-UHFFFAOYSA-N
XLogP2.57
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 52.57
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'}

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Related Compounds

4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 60925968
4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 43457147
4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910786
4-(2-ethoxyethoxy)-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457148
4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid
CID 43247005
4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910295
4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910542
4-iodo-2-methyl-5-nitrobenzenesulfonyl chloride
CID 172969697
4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82912550
4-(3-fluoropropoxy)-2-methylbenzenesulfonyl chloride
CID 81106046
2-(difluoromethoxy)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 171027770
2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43342373

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride (CID 81106790) is 4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride is Cc1cc(OCCCF)c([N+](=O)[O-])cc1S(=O)(=O)Cl.
What is the InChIKey of 4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride?
The InChIKey is NHFQMNICTLCUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO5S/c1-7-5-9(18-4-2-3-12)8(13(14)15)6-10(7)19(11,16)17/h5-6H,2-4H2,1H3.
What are the key properties of 4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride?
4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride has a molecular weight of 311.72 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 81106790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).