4-(chloromethylsulfonyl)-2-nitrophenol

C7H6ClNO5S — CID 12707623

IUPAC4-(chloromethylsulfonyl)-2-nitrophenol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)CCl)ccc1O
InChIInChI=1S/C7H6ClNO5S/c8-4-15(13,14)5-1-2-7(10)6(3-5)9(11)12/h1-3,10H,4H2
InChIKeyHRYADNXSBHTCOL-UHFFFAOYSA-N
MW251.65 g/mol
LogP1.27
Rot. Bonds3

About 4-(chloromethylsulfonyl)-2-nitrophenol

4-(chloromethylsulfonyl)-2-nitrophenol (PubChem CID 12707623) has the molecular formula C7H6ClNO5S and a molecular weight of 251.65 g/mol. Its IUPAC name is 4-(chloromethylsulfonyl)-2-nitrophenol.

Molecular Properties

Compound Name4-(chloromethylsulfonyl)-2-nitrophenol
PubChem CID12707623
Molecular FormulaC7H6ClNO5S
Molecular Weight251.65 g/mol
Exact Mass250.97
IUPAC Name4-(chloromethylsulfonyl)-2-nitrophenol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)CCl)ccc1O
InChIInChI=1S/C7H6ClNO5S/c8-4-15(13,14)5-1-2-7(10)6(3-5)9(11)12/h1-3,10H,4H2
InChIKeyHRYADNXSBHTCOL-UHFFFAOYSA-N
XLogP1.27
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.65
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479
4-(chloromethylsulfonyl)-2-nitroaniline
CID 13193530
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]acetamide
CID 43217851
4-(4-chlorobut-1-enyl)-2-nitrophenol
CID 170499602
N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 30180860
N-[4-(chloromethylsulfonyl)-2,6-dinitrophenyl]-N-phenylnitramide
CID 71395264
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol
CID 79181850
4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 60961659
N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43328091
4-hydroxy-N-methoxy-3-nitrobenzenesulfonamide
CID 60700422
4-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 63958971
4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide
CID 106191096

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethylsulfonyl)-2-nitrophenol?
The IUPAC name of 4-(chloromethylsulfonyl)-2-nitrophenol (CID 12707623) is 4-(chloromethylsulfonyl)-2-nitrophenol.
What is the SMILES notation for 4-(chloromethylsulfonyl)-2-nitrophenol?
The canonical SMILES for 4-(chloromethylsulfonyl)-2-nitrophenol is O=[N+]([O-])c1cc(S(=O)(=O)CCl)ccc1O.
What is the InChIKey of 4-(chloromethylsulfonyl)-2-nitrophenol?
The InChIKey is HRYADNXSBHTCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO5S/c8-4-15(13,14)5-1-2-7(10)6(3-5)9(11)12/h1-3,10H,4H2.
What are the key properties of 4-(chloromethylsulfonyl)-2-nitrophenol?
4-(chloromethylsulfonyl)-2-nitrophenol has a molecular weight of 251.65 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethylsulfonyl)-2-nitrophenol is sourced from PubChem (CID 12707623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).