3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride

C7H3ClF3NO5S — CID 88545036

IUPAC3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)ccc1OC(F)(F)F
InChIInChI=1S/C7H3ClF3NO5S/c8-18(15,16)4-1-2-6(17-7(9,10)11)5(3-4)12(13)14/h1-3H
InChIKeyQLMRBNVIAVVCSE-UHFFFAOYSA-N
MW305.62 g/mol
LogP2.42
Rot. Bonds3

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

3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 88545036) has the molecular formula C7H3ClF3NO5S and a molecular weight of 305.62 g/mol. Its IUPAC name is 3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID88545036
Molecular FormulaC7H3ClF3NO5S
Molecular Weight305.62 g/mol
Exact Mass304.94
IUPAC Name3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)ccc1OC(F)(F)F
InChIInChI=1S/C7H3ClF3NO5S/c8-18(15,16)4-1-2-6(17-7(9,10)11)5(3-4)12(13)14/h1-3H
InChIKeyQLMRBNVIAVVCSE-UHFFFAOYSA-N
XLogP2.42
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.62
LogP ≤ 52.42
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

3-nitro-4-(trifluoromethoxy)benzenethiol
CID 171028791
3-sulfanyl-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 170999358
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
3-(difluoromethoxy)-5-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969283
4-(difluoromethoxy)-5-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969510
6-(difluoromethoxy)-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969823
4-(2-cyclopentylethoxy)-3-nitrobenzenesulfonyl chloride
CID 98468392
2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881
2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969157
4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene
CID 169355921
4-[3-nitro-4-(trifluoromethoxy)phenyl]pyridine
CID 46317127
4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride (CID 88545036) is 3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride is O=[N+]([O-])c1cc(S(=O)(=O)Cl)ccc1OC(F)(F)F.
What is the InChIKey of 3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is QLMRBNVIAVVCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF3NO5S/c8-18(15,16)4-1-2-6(17-7(9,10)11)5(3-4)12(13)14/h1-3H.
What are the key properties of 3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride?
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride has a molecular weight of 305.62 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 88545036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).