5-(difluoromethyl)-2-methoxy-3-nitrobenzenesulfonyl chloride

C8H6ClF2NO5S — CID 172969739

IUPAC5-(difluoromethyl)-2-methoxy-3-nitrobenzenesulfonyl chloride
SMILESCOc1c([N+](=O)[O-])cc(C(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClF2NO5S/c1-17-7-5(12(13)14)2-4(8(10)11)3-6(7)18(9,15)16/h2-3,8H,1H3
InChIKeyANPDJTMSJBQQCK-UHFFFAOYSA-N
MW301.65 g/mol
LogP2.47
Rot. Bonds4

About 5-(difluoromethyl)-2-methoxy-3-nitrobenzenesulfonyl chloride

5-(difluoromethyl)-2-methoxy-3-nitrobenzenesulfonyl chloride (PubChem CID 172969739) has the molecular formula C8H6ClF2NO5S and a molecular weight of 301.65 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-methoxy-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(difluoromethyl)-2-methoxy-3-nitrobenzenesulfonyl chloride
PubChem CID172969739
Molecular FormulaC8H6ClF2NO5S
Molecular Weight301.65 g/mol
Exact Mass300.96
IUPAC Name5-(difluoromethyl)-2-methoxy-3-nitrobenzenesulfonyl chloride
SMILESCOc1c([N+](=O)[O-])cc(C(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClF2NO5S/c1-17-7-5(12(13)14)2-4(8(10)11)3-6(7)18(9,15)16/h2-3,8H,1H3
InChIKeyANPDJTMSJBQQCK-UHFFFAOYSA-N
XLogP2.47
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.65
LogP ≤ 52.47
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 5-(difluoromethyl)-2-methoxy-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 5-(difluoromethyl)-2-methoxy-3-nitrobenzenesulfonyl chloride (CID 172969739) is 5-(difluoromethyl)-2-methoxy-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 5-(difluoromethyl)-2-methoxy-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 5-(difluoromethyl)-2-methoxy-3-nitrobenzenesulfonyl chloride is COc1c([N+](=O)[O-])cc(C(F)F)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-(difluoromethyl)-2-methoxy-3-nitrobenzenesulfonyl chloride?
The InChIKey is ANPDJTMSJBQQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO5S/c1-17-7-5(12(13)14)2-4(8(10)11)3-6(7)18(9,15)16/h2-3,8H,1H3.
What are the key properties of 5-(difluoromethyl)-2-methoxy-3-nitrobenzenesulfonyl chloride?
5-(difluoromethyl)-2-methoxy-3-nitrobenzenesulfonyl chloride has a molecular weight of 301.65 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-methoxy-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).