2-(difluoromethoxy)-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride

C8H3ClF5NO5S — CID 172968857

IUPAC2-(difluoromethoxy)-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc(S(=O)(=O)Cl)c1OC(F)F
InChIInChI=1S/C8H3ClF5NO5S/c9-21(18,19)5-2-3(8(12,13)14)1-4(15(16)17)6(5)20-7(10)11/h1-2,7H
InChIKeyVSKIKCROPSOFEW-UHFFFAOYSA-N
MW355.62 g/mol
LogP3.14
Rot. Bonds4

About 2-(difluoromethoxy)-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride

2-(difluoromethoxy)-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 172968857) has the molecular formula C8H3ClF5NO5S and a molecular weight of 355.62 g/mol. Its IUPAC name is 2-(difluoromethoxy)-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-(difluoromethoxy)-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID172968857
Molecular FormulaC8H3ClF5NO5S
Molecular Weight355.62 g/mol
Exact Mass354.93
IUPAC Name2-(difluoromethoxy)-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc(S(=O)(=O)Cl)c1OC(F)F
InChIInChI=1S/C8H3ClF5NO5S/c9-21(18,19)5-2-3(8(12,13)14)1-4(15(16)17)6(5)20-7(10)11/h1-2,7H
InChIKeyVSKIKCROPSOFEW-UHFFFAOYSA-N
XLogP3.14
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 53.14
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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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 2-(difluoromethoxy)-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride (CID 172968857) is 2-(difluoromethoxy)-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-(difluoromethoxy)-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 2-(difluoromethoxy)-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride is O=[N+]([O-])c1cc(C(F)(F)F)cc(S(=O)(=O)Cl)c1OC(F)F.
What is the InChIKey of 2-(difluoromethoxy)-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is VSKIKCROPSOFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF5NO5S/c9-21(18,19)5-2-3(8(12,13)14)1-4(15(16)17)6(5)20-7(10)11/h1-2,7H.
What are the key properties of 2-(difluoromethoxy)-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride?
2-(difluoromethoxy)-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 355.62 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-3-nitro-5-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 172968857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).