2-ethyl-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride

C9H7ClF3NO5S — CID 172969124

IUPAC2-ethyl-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
SMILESCCc1c(S(=O)(=O)Cl)ccc(OC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7ClF3NO5S/c1-2-5-7(20(10,17)18)4-3-6(8(5)14(15)16)19-9(11,12)13/h3-4H,2H2,1H3
InChIKeyOOMZWPOPAFPKFQ-UHFFFAOYSA-N
MW333.67 g/mol
LogP2.98
Rot. Bonds4

About 2-ethyl-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride

2-ethyl-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 172969124) has the molecular formula C9H7ClF3NO5S and a molecular weight of 333.67 g/mol. Its IUPAC name is 2-ethyl-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-ethyl-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID172969124
Molecular FormulaC9H7ClF3NO5S
Molecular Weight333.67 g/mol
Exact Mass332.97
IUPAC Name2-ethyl-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
SMILESCCc1c(S(=O)(=O)Cl)ccc(OC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7ClF3NO5S/c1-2-5-7(20(10,17)18)4-3-6(8(5)14(15)16)19-9(11,12)13/h3-4H,2H2,1H3
InChIKeyOOMZWPOPAFPKFQ-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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

2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969157
4-ethyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969662
2-ethyl-4-iodo-3-nitrobenzenesulfonyl chloride
CID 172969134
4-chloro-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969613
4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride
CID 172969626
1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171003667
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
2,4-dimethoxy-3-nitrobenzenesulfonyl chloride
CID 172968951
4-chloro-3-nitro-5-(trifluoromethoxy)pyridine-2-sulfonyl chloride
CID 118850688
2-(difluoromethoxy)-4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172968862
2-(difluoromethyl)-4-ethyl-3-nitrobenzenesulfonyl chloride
CID 172968907
6-methyl-5-nitro-4-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 134662373

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 2-ethyl-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride (CID 172969124) is 2-ethyl-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 2-ethyl-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 2-ethyl-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride is CCc1c(S(=O)(=O)Cl)ccc(OC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is OOMZWPOPAFPKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO5S/c1-2-5-7(20(10,17)18)4-3-6(8(5)14(15)16)19-9(11,12)13/h3-4H,2H2,1H3.
What are the key properties of 2-ethyl-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride?
2-ethyl-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride has a molecular weight of 333.67 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 172969124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).