(2-nitrophenyl)-oxomethanesulfonyl chloride

C7H4ClNO5S — CID 118454994

IUPAC(2-nitrophenyl)-oxomethanesulfonyl chloride
SMILESO=C(c1ccccc1[N+](=O)[O-])S(=O)(=O)Cl
InChIInChI=1S/C7H4ClNO5S/c8-15(13,14)7(10)5-3-1-2-4-6(5)9(11)12/h1-4H
InChIKeyHNZHOOLQQBCSNO-UHFFFAOYSA-N
MW249.63 g/mol
LogP1.30
Rot. Bonds2

About (2-nitrophenyl)-oxomethanesulfonyl chloride

(2-nitrophenyl)-oxomethanesulfonyl chloride (PubChem CID 118454994) has the molecular formula C7H4ClNO5S and a molecular weight of 249.63 g/mol. Its IUPAC name is (2-nitrophenyl)-oxomethanesulfonyl chloride.

Molecular Properties

Compound Name(2-nitrophenyl)-oxomethanesulfonyl chloride
PubChem CID118454994
Molecular FormulaC7H4ClNO5S
Molecular Weight249.63 g/mol
Exact Mass248.95
IUPAC Name(2-nitrophenyl)-oxomethanesulfonyl chloride
SMILESO=C(c1ccccc1[N+](=O)[O-])S(=O)(=O)Cl
InChIInChI=1S/C7H4ClNO5S/c8-15(13,14)7(10)5-3-1-2-4-6(5)9(11)12/h1-4H
InChIKeyHNZHOOLQQBCSNO-UHFFFAOYSA-N
XLogP1.30
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.63
LogP ≤ 51.30
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2-nitrophenyl)-oxomethanesulfonic acid
CID 150696280
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
benzene;2-nitrobenzoic acid
CID 19891435
sodium;hydride;2-nitrobenzoic acid
CID 173210089
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
2-methylsulfonyl-1-(2-nitrophenyl)ethanone
CID 14358411
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
sodium;2-nitrobenzamide;chloride;hydrochloride
CID 67948148
(2-amino-5-chlorophenyl)-(2-nitrophenyl)methanone
CID 15908933
1-(1,1-dichloroprop-1-en-2-yl)-2-nitrobenzene;1-(2-nitrophenyl)ethanone
CID 159884604
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
2-hydroxy-2-methyl-1-(2-nitrophenyl)propan-1-one
CID 54210618

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)-oxomethanesulfonyl chloride?
The IUPAC name of (2-nitrophenyl)-oxomethanesulfonyl chloride (CID 118454994) is (2-nitrophenyl)-oxomethanesulfonyl chloride.
What is the SMILES notation for (2-nitrophenyl)-oxomethanesulfonyl chloride?
The canonical SMILES for (2-nitrophenyl)-oxomethanesulfonyl chloride is O=C(c1ccccc1[N+](=O)[O-])S(=O)(=O)Cl.
What is the InChIKey of (2-nitrophenyl)-oxomethanesulfonyl chloride?
The InChIKey is HNZHOOLQQBCSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO5S/c8-15(13,14)7(10)5-3-1-2-4-6(5)9(11)12/h1-4H.
What are the key properties of (2-nitrophenyl)-oxomethanesulfonyl chloride?
(2-nitrophenyl)-oxomethanesulfonyl chloride has a molecular weight of 249.63 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)-oxomethanesulfonyl chloride is sourced from PubChem (CID 118454994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).