3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride

C12H7Cl2NO5S — CID 12505133

IUPAC3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)Cl)cc2Cl)cc1
InChIInChI=1S/C12H7Cl2NO5S/c13-11-7-10(21(14,18)19)5-6-12(11)20-9-3-1-8(2-4-9)15(16)17/h1-7H
InChIKeyXCTRTJQIEFNBGX-UHFFFAOYSA-N
MW348.16 g/mol
LogP3.97
Rot. Bonds4

About 3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride

3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride (PubChem CID 12505133) has the molecular formula C12H7Cl2NO5S and a molecular weight of 348.16 g/mol. Its IUPAC name is 3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride
PubChem CID12505133
Molecular FormulaC12H7Cl2NO5S
Molecular Weight348.16 g/mol
Exact Mass346.94
IUPAC Name3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)Cl)cc2Cl)cc1
InChIInChI=1S/C12H7Cl2NO5S/c13-11-7-10(21(14,18)19)5-6-12(11)20-9-3-1-8(2-4-9)15(16)17/h1-7H
InChIKeyXCTRTJQIEFNBGX-UHFFFAOYSA-N
XLogP3.97
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 53.97
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-chloro-4-(4-methylsulfanylphenoxy)benzenesulfonyl chloride
CID 63649148
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
3-chloro-4-(4-chloro-3-fluorophenoxy)benzenesulfonyl chloride
CID 82717120
4-(4-bromo-2-chlorophenoxy)benzenesulfonyl chloride
CID 43114279
3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonyl chloride
CID 61372963
1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81155419
2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine
CID 86740268
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene
CID 59982347
1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone
CID 20519127
3-chloro-4-(3-methylphenoxy)benzenesulfonyl chloride
CID 61373146
4-(2-chlorophenoxy)-N-(4-nitrophenyl)benzenesulfonamide
CID 3535744
3-chloro-4-(2,5-dichlorophenoxy)benzenesulfonyl chloride
CID 61375214

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride (CID 12505133) is 3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride is O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)Cl)cc2Cl)cc1.
What is the InChIKey of 3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride?
The InChIKey is XCTRTJQIEFNBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2NO5S/c13-11-7-10(21(14,18)19)5-6-12(11)20-9-3-1-8(2-4-9)15(16)17/h1-7H.
What are the key properties of 3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride?
3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride has a molecular weight of 348.16 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride is sourced from PubChem (CID 12505133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).