2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride

C8H5ClF3NO5S — CID 172969230

IUPAC2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride
SMILESCc1c([N+](=O)[O-])cc(OC(F)(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H5ClF3NO5S/c1-4-6(13(14)15)2-5(18-8(10,11)12)3-7(4)19(9,16)17/h2-3H,1H3
InChIKeyDQZJUXMJHMPPIU-UHFFFAOYSA-N
MW319.64 g/mol
LogP2.73
Rot. Bonds3

About 2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride

2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 172969230) has the molecular formula C8H5ClF3NO5S and a molecular weight of 319.64 g/mol. Its IUPAC name is 2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID172969230
Molecular FormulaC8H5ClF3NO5S
Molecular Weight319.64 g/mol
Exact Mass318.95
IUPAC Name2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride
SMILESCc1c([N+](=O)[O-])cc(OC(F)(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H5ClF3NO5S/c1-4-6(13(14)15)2-5(18-8(10,11)12)3-7(4)19(9,16)17/h2-3H,1H3
InChIKeyDQZJUXMJHMPPIU-UHFFFAOYSA-N
XLogP2.73
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.64
LogP ≤ 52.73
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

5-methyl-4-nitro-6-(trifluoromethoxy)pyridine-2-sulfonyl chloride
CID 134671418
5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride
CID 43118916
2-iodo-5-methoxy-3-nitrobenzenesulfonyl chloride
CID 172969205
6-methoxy-5-nitro-2-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 134677984
1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene
CID 19821773
5-(tert-butylcarbamoyl)-2-methyl-3-nitrobenzenesulfonyl chloride
CID 65370833
5-methyl-2-nitro-6-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 134669577
4-methyl-5-nitro-2-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 134671215
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
4-(difluoromethoxy)-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969510
5-ethoxy-2-iodo-3-nitrobenzenesulfonyl chloride
CID 172969768
6-methyl-5-nitro-4-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 134662373

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride (CID 172969230) is 2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride is Cc1c([N+](=O)[O-])cc(OC(F)(F)F)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is DQZJUXMJHMPPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO5S/c1-4-6(13(14)15)2-5(18-8(10,11)12)3-7(4)19(9,16)17/h2-3H,1H3.
What are the key properties of 2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride?
2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride has a molecular weight of 319.64 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 172969230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).