3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride

C9H7ClF3NO5S — CID 113369538

IUPAC3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1OCC(F)(F)F
InChIInChI=1S/C9H7ClF3NO5S/c1-5-2-6(14(15)16)3-7(20(10,17)18)8(5)19-4-9(11,12)13/h2-3H,4H2,1H3
InChIKeyXAYNVQMDBOPJDV-UHFFFAOYSA-N
MW333.67 g/mol
LogP2.77
Rot. Bonds4

About 3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride

3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride (PubChem CID 113369538) has the molecular formula C9H7ClF3NO5S and a molecular weight of 333.67 g/mol. Its IUPAC name is 3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
PubChem CID113369538
Molecular FormulaC9H7ClF3NO5S
Molecular Weight333.67 g/mol
Exact Mass332.97
IUPAC Name3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1OCC(F)(F)F
InChIInChI=1S/C9H7ClF3NO5S/c1-5-2-6(14(15)16)3-7(20(10,17)18)8(5)19-4-9(11,12)13/h2-3H,4H2,1H3
InChIKeyXAYNVQMDBOPJDV-UHFFFAOYSA-N
XLogP2.77
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.67
LogP ≤ 52.77
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'}

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Related Compounds

1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 174254443
2-(4-methoxybutoxy)-3-methyl-5-nitrobenzenesulfonyl chloride
CID 104647318
3-methyl-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride
CID 104805812
2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82715012
1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 18700159
3-fluoro-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969400
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
3-fluoro-2-(3-fluoropropoxy)-5-nitrobenzenesulfonyl chloride
CID 81106047
2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 82927294
2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide
CID 113369576
2-(2-ethoxyethoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457157
3-fluoro-5-nitro-2-pent-3-ynoxybenzenesulfonyl chloride
CID 104805777

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride?
The IUPAC name of 3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride (CID 113369538) is 3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1OCC(F)(F)F.
What is the InChIKey of 3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride?
The InChIKey is XAYNVQMDBOPJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO5S/c1-5-2-6(14(15)16)3-7(20(10,17)18)8(5)19-4-9(11,12)13/h2-3H,4H2,1H3.
What are the key properties of 3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride?
3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride has a molecular weight of 333.67 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 113369538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).