4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride

C13H10ClNO5S — CID 43108766

IUPAC4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride
SMILESO=[N+]([O-])c1cccc(COc2ccc(S(=O)(=O)Cl)cc2)c1
InChIInChI=1S/C13H10ClNO5S/c14-21(18,19)13-6-4-12(5-7-13)20-9-10-2-1-3-11(8-10)15(16)17/h1-8H,9H2
InChIKeyOCHFOQLOZNJPJI-UHFFFAOYSA-N
MW327.75 g/mol
LogP3.10
Rot. Bonds5

About 4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride

4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride (PubChem CID 43108766) has the molecular formula C13H10ClNO5S and a molecular weight of 327.75 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride
PubChem CID43108766
Molecular FormulaC13H10ClNO5S
Molecular Weight327.75 g/mol
Exact Mass327.00
IUPAC Name4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride
SMILESO=[N+]([O-])c1cccc(COc2ccc(S(=O)(=O)Cl)cc2)c1
InChIInChI=1S/C13H10ClNO5S/c14-21(18,19)13-6-4-12(5-7-13)20-9-10-2-1-3-11(8-10)15(16)17/h1-8H,9H2
InChIKeyOCHFOQLOZNJPJI-UHFFFAOYSA-N
XLogP3.10
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 53.10
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

1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide
CID 46778123
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
[3-[(3-nitrophenyl)methoxy]phenyl]methanamine
CID 60880181
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
CID 60628017
3-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 2887128
1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene
CID 83132951
5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one
CID 104982102

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride?
The IUPAC name of 4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride (CID 43108766) is 4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride.
What is the SMILES notation for 4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride?
The canonical SMILES for 4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride is O=[N+]([O-])c1cccc(COc2ccc(S(=O)(=O)Cl)cc2)c1.
What is the InChIKey of 4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride?
The InChIKey is OCHFOQLOZNJPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO5S/c14-21(18,19)13-6-4-12(5-7-13)20-9-10-2-1-3-11(8-10)15(16)17/h1-8H,9H2.
What are the key properties of 4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride?
4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride has a molecular weight of 327.75 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride is sourced from PubChem (CID 43108766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).