3-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride

C6H3ClF2N2O4S — CID 130097988

IUPAC3-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride
SMILESO=[N+]([O-])c1ccnc(S(=O)(=O)Cl)c1C(F)F
InChIInChI=1S/C6H3ClF2N2O4S/c7-16(14,15)6-4(5(8)9)3(11(12)13)1-2-10-6/h1-2,5H
InChIKeyBDZFAJOJLOQRMH-UHFFFAOYSA-N
MW272.62 g/mol
LogP1.85
Rot. Bonds3

About 3-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride

3-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride (PubChem CID 130097988) has the molecular formula C6H3ClF2N2O4S and a molecular weight of 272.62 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride.

Molecular Properties

Compound Name3-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride
PubChem CID130097988
Molecular FormulaC6H3ClF2N2O4S
Molecular Weight272.62 g/mol
Exact Mass271.95
IUPAC Name3-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride
SMILESO=[N+]([O-])c1ccnc(S(=O)(=O)Cl)c1C(F)F
InChIInChI=1S/C6H3ClF2N2O4S/c7-16(14,15)6-4(5(8)9)3(11(12)13)1-2-10-6/h1-2,5H
InChIKeyBDZFAJOJLOQRMH-UHFFFAOYSA-N
XLogP1.85
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.62
LogP ≤ 51.85
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 3-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride?
The IUPAC name of 3-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride (CID 130097988) is 3-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride.
What is the SMILES notation for 3-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride?
The canonical SMILES for 3-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride is O=[N+]([O-])c1ccnc(S(=O)(=O)Cl)c1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride?
The InChIKey is BDZFAJOJLOQRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClF2N2O4S/c7-16(14,15)6-4(5(8)9)3(11(12)13)1-2-10-6/h1-2,5H.
What are the key properties of 3-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride?
3-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride has a molecular weight of 272.62 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-nitropyridine-2-sulfonyl chloride is sourced from PubChem (CID 130097988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).