sodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite

C12H8ClN2NaO6S — CID 158164273

IUPACsodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite
SMILESO=N[O-].O=[N+]([O-])c1cc(S(=O)(=O)c2ccccc2)ccc1Cl.[Na+]
InChIInChI=1S/C12H8ClNO4S.HNO2.Na/c13-11-7-6-10(8-12(11)14(15)16)19(17,18)9-4-2-1-3-5-9;2-1-3;/h1-8H;(H,2,3);/q;;+1/p-1
InChIKeyHYQBCRIPHLUNJL-UHFFFAOYSA-M
MW366.71 g/mol
LogP0.34
Rot. Bonds3

About sodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite

sodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite (PubChem CID 158164273) has the molecular formula C12H8ClN2NaO6S and a molecular weight of 366.71 g/mol. Its IUPAC name is sodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite.

Molecular Properties

Compound Namesodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite
PubChem CID158164273
Molecular FormulaC12H8ClN2NaO6S
Molecular Weight366.71 g/mol
Exact Mass365.97
IUPAC Namesodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite
SMILESO=N[O-].O=[N+]([O-])c1cc(S(=O)(=O)c2ccccc2)ccc1Cl.[Na+]
InChIInChI=1S/C12H8ClNO4S.HNO2.Na/c13-11-7-6-10(8-12(11)14(15)16)19(17,18)9-4-2-1-3-5-9;2-1-3;/h1-8H;(H,2,3);/q;;+1/p-1
InChIKeyHYQBCRIPHLUNJL-UHFFFAOYSA-M
XLogP0.34
TPSA129.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.71
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', '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

N-[5-(benzenesulfonyl)-2-methoxyphenyl]-1-(4-chloro-3-nitrophenyl)methanimine
CID 23828638
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
N-[2-nitro-4-[3-nitro-4-(N-nitrosoanilino)phenyl]sulfonylphenyl]-N-phenylnitrous amide
CID 54589563
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride
CID 159793173
1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene
CID 154259440
N-[4-(benzenesulfonyl)-2-nitrophenyl]ethanesulfonamide
CID 57208524
N'-(benzenesulfonyl)-4-chloro-3-nitrobenzohydrazide
CID 3409040
4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
CID 115454532
4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 7593889
1-chloro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]sulfonyl-2-nitrobenzene
CID 2909341
(2S)-3-(benzenesulfonyl)-2-(4-chloro-3-nitrophenyl)-1,3-thiazolidine
CID 1118518

Frequently Asked Questions

What is the IUPAC name of sodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite?
The IUPAC name of sodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite (CID 158164273) is sodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite.
What is the SMILES notation for sodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite?
The canonical SMILES for sodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite is O=N[O-].O=[N+]([O-])c1cc(S(=O)(=O)c2ccccc2)ccc1Cl.[Na+].
What is the InChIKey of sodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite?
The InChIKey is HYQBCRIPHLUNJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8ClNO4S.HNO2.Na/c13-11-7-6-10(8-12(11)14(15)16)19(17,18)9-4-2-1-3-5-9;2-1-3;/h1-8H;(H,2,3);/q;;+1/p-1.
What are the key properties of sodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite?
sodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite has a molecular weight of 366.71 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(benzenesulfonyl)-1-chloro-2-nitrobenzene;nitrite is sourced from PubChem (CID 158164273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).