magnesium bis(5-chloro-4-methyl-2-nitrobenzenesulfonate)

C14H10Cl2MgN2O10S2 — CID 102504082

IUPACmagnesium bis(5-chloro-4-methyl-2-nitrobenzenesulfonate)
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)[O-])cc1Cl.Cc1cc([N+](=O)[O-])c(S(=O)(=O)[O-])cc1Cl.[Mg+2]
InChIInChI=1S/2C7H6ClNO5S.Mg/c2*1-4-2-6(9(10)11)7(3-5(4)8)15(12,13)14;/h2*2-3H,1H3,(H,12,13,14);/q;;+2/p-2
InChIKeyPNFNPQQVVBKJQX-UHFFFAOYSA-L
MW525.58 g/mol
LogP2.54
Rot. Bonds4

About magnesium bis(5-chloro-4-methyl-2-nitrobenzenesulfonate)

magnesium bis(5-chloro-4-methyl-2-nitrobenzenesulfonate) (PubChem CID 102504082) has the molecular formula C14H10Cl2MgN2O10S2 and a molecular weight of 525.58 g/mol. Its IUPAC name is magnesium bis(5-chloro-4-methyl-2-nitrobenzenesulfonate).

Molecular Properties

Compound Namemagnesium bis(5-chloro-4-methyl-2-nitrobenzenesulfonate)
PubChem CID102504082
Molecular FormulaC14H10Cl2MgN2O10S2
Molecular Weight525.58 g/mol
Exact Mass523.90
IUPAC Namemagnesium bis(5-chloro-4-methyl-2-nitrobenzenesulfonate)
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)[O-])cc1Cl.Cc1cc([N+](=O)[O-])c(S(=O)(=O)[O-])cc1Cl.[Mg+2]
InChIInChI=1S/2C7H6ClNO5S.Mg/c2*1-4-2-6(9(10)11)7(3-5(4)8)15(12,13)14;/h2*2-3H,1H3,(H,12,13,14);/q;;+2/p-2
InChIKeyPNFNPQQVVBKJQX-UHFFFAOYSA-L
XLogP2.54
TPSA200.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 2799609
1-chloro-4-methyl-2-nitro-5-(sulfamoylamino)benzene
CID 104668379
1-chloro-4-(difluoromethyl)-2-methyl-5-nitrobenzene
CID 118805368
4-chloro-1,2,3-trimethyl-5-nitrobenzene
CID 162041077
2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 63839177
2,6-dihydroxy-3-methyl-5-nitrobenzenesulfonate;manganese
CID 158977171
lithium 2-chloro-3-nitrobenzenesulfonate
CID 101305328
5-chloro-4-methyl-2-nitro-N-phenylaniline
CID 67032404
sodium 4-methoxy-2-nitrobenzenesulfonate
CID 112704965

Frequently Asked Questions

What is the IUPAC name of magnesium bis(5-chloro-4-methyl-2-nitrobenzenesulfonate)?
The IUPAC name of magnesium bis(5-chloro-4-methyl-2-nitrobenzenesulfonate) (CID 102504082) is magnesium bis(5-chloro-4-methyl-2-nitrobenzenesulfonate).
What is the SMILES notation for magnesium bis(5-chloro-4-methyl-2-nitrobenzenesulfonate)?
The canonical SMILES for magnesium bis(5-chloro-4-methyl-2-nitrobenzenesulfonate) is Cc1cc([N+](=O)[O-])c(S(=O)(=O)[O-])cc1Cl.Cc1cc([N+](=O)[O-])c(S(=O)(=O)[O-])cc1Cl.[Mg+2].
What is the InChIKey of magnesium bis(5-chloro-4-methyl-2-nitrobenzenesulfonate)?
The InChIKey is PNFNPQQVVBKJQX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H6ClNO5S.Mg/c2*1-4-2-6(9(10)11)7(3-5(4)8)15(12,13)14;/h2*2-3H,1H3,(H,12,13,14);/q;;+2/p-2.
What are the key properties of magnesium bis(5-chloro-4-methyl-2-nitrobenzenesulfonate)?
magnesium bis(5-chloro-4-methyl-2-nitrobenzenesulfonate) has a molecular weight of 525.58 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(5-chloro-4-methyl-2-nitrobenzenesulfonate) is sourced from PubChem (CID 102504082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).