sodium;hydride;phenyl 4-chloro-3-nitrobenzenesulfinate

C12H9ClNNaO4S — CID 174703416

IUPACsodium;hydride;phenyl 4-chloro-3-nitrobenzenesulfinate
SMILESO=[N+]([O-])c1cc(S(=O)Oc2ccccc2)ccc1Cl.[H-].[Na+]
InChIInChI=1S/C12H8ClNO4S.Na.H/c13-11-7-6-10(8-12(11)14(15)16)19(17)18-9-4-2-1-3-5-9;;/h1-8H;;/q;+1;-1
InChIKeyXMEJJVHNUMSPRT-UHFFFAOYSA-N
MW321.72 g/mol
LogP0.47
Rot. Bonds4

About sodium;hydride;phenyl 4-chloro-3-nitrobenzenesulfinate

sodium;hydride;phenyl 4-chloro-3-nitrobenzenesulfinate (PubChem CID 174703416) has the molecular formula C12H9ClNNaO4S and a molecular weight of 321.72 g/mol. Its IUPAC name is sodium;hydride;phenyl 4-chloro-3-nitrobenzenesulfinate.

Molecular Properties

Compound Namesodium;hydride;phenyl 4-chloro-3-nitrobenzenesulfinate
PubChem CID174703416
Molecular FormulaC12H9ClNNaO4S
Molecular Weight321.72 g/mol
Exact Mass320.98
IUPAC Namesodium;hydride;phenyl 4-chloro-3-nitrobenzenesulfinate
SMILESO=[N+]([O-])c1cc(S(=O)Oc2ccccc2)ccc1Cl.[H-].[Na+]
InChIInChI=1S/C12H8ClNO4S.Na.H/c13-11-7-6-10(8-12(11)14(15)16)19(17)18-9-4-2-1-3-5-9;;/h1-8H;;/q;+1;-1
InChIKeyXMEJJVHNUMSPRT-UHFFFAOYSA-N
XLogP0.47
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

sodium;4-chloro-3-nitrobenzenesulfinic acid;hydride
CID 173077568
sodium 4-chloro-3-nitrobenzenesulfinate
CID 5169128
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CID 24941763
1-chloro-2-nitro-4-(phenylmethoxymethyl)benzene
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N'-(4-chloro-3-nitrophenyl)-N-(4-phenoxyphenyl)oxamide
CID 108511578
phenyl 4-methoxybenzenesulfinate
CID 20694097
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CID 158164273
1-(4-chloro-3-nitrophenyl)-3-(phenoxymethyl)urea
CID 108888829
(4-chloro-3-nitrophenyl) carbamate
CID 175197742
phenyl 3-nitro-6-phenylperoxysulfanylpyridine-2-sulfinate
CID 23568376
1-chloro-2-nitrobenzene;methanol
CID 157371441
4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240134

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;phenyl 4-chloro-3-nitrobenzenesulfinate?
The IUPAC name of sodium;hydride;phenyl 4-chloro-3-nitrobenzenesulfinate (CID 174703416) is sodium;hydride;phenyl 4-chloro-3-nitrobenzenesulfinate.
What is the SMILES notation for sodium;hydride;phenyl 4-chloro-3-nitrobenzenesulfinate?
The canonical SMILES for sodium;hydride;phenyl 4-chloro-3-nitrobenzenesulfinate is O=[N+]([O-])c1cc(S(=O)Oc2ccccc2)ccc1Cl.[H-].[Na+].
What is the InChIKey of sodium;hydride;phenyl 4-chloro-3-nitrobenzenesulfinate?
The InChIKey is XMEJJVHNUMSPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO4S.Na.H/c13-11-7-6-10(8-12(11)14(15)16)19(17)18-9-4-2-1-3-5-9;;/h1-8H;;/q;+1;-1.
What are the key properties of sodium;hydride;phenyl 4-chloro-3-nitrobenzenesulfinate?
sodium;hydride;phenyl 4-chloro-3-nitrobenzenesulfinate has a molecular weight of 321.72 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;phenyl 4-chloro-3-nitrobenzenesulfinate is sourced from PubChem (CID 174703416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).