calcium bis(4-(nitromethyl)benzenesulfonate)

C14H12CaN2O10S2 — CID 141299696

IUPACcalcium bis(4-(nitromethyl)benzenesulfonate)
SMILESO=[N+]([O-])Cc1ccc(S(=O)(=O)[O-])cc1.O=[N+]([O-])Cc1ccc(S(=O)(=O)[O-])cc1.[Ca+2]
InChIInChI=1S/2C7H7NO5S.Ca/c2*9-8(10)5-6-1-3-7(4-2-6)14(11,12)13;/h2*1-4H,5H2,(H,11,12,13);/q;;+2/p-2
InChIKeyDEUYFZIBJAVZBH-UHFFFAOYSA-L
MW472.47 g/mol
LogP0.35
Rot. Bonds6

About calcium bis(4-(nitromethyl)benzenesulfonate)

calcium bis(4-(nitromethyl)benzenesulfonate) (PubChem CID 141299696) has the molecular formula C14H12CaN2O10S2 and a molecular weight of 472.47 g/mol. Its IUPAC name is calcium bis(4-(nitromethyl)benzenesulfonate).

Molecular Properties

Compound Namecalcium bis(4-(nitromethyl)benzenesulfonate)
PubChem CID141299696
Molecular FormulaC14H12CaN2O10S2
Molecular Weight472.47 g/mol
Exact Mass471.96
IUPAC Namecalcium bis(4-(nitromethyl)benzenesulfonate)
SMILESO=[N+]([O-])Cc1ccc(S(=O)(=O)[O-])cc1.O=[N+]([O-])Cc1ccc(S(=O)(=O)[O-])cc1.[Ca+2]
InChIInChI=1S/2C7H7NO5S.Ca/c2*9-8(10)5-6-1-3-7(4-2-6)14(11,12)13;/h2*1-4H,5H2,(H,11,12,13);/q;;+2/p-2
InChIKeyDEUYFZIBJAVZBH-UHFFFAOYSA-L
XLogP0.35
TPSA200.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 50.35
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

4-(nitromethyl)benzenesulfonyl chloride
CID 18506179
calcium bis(4-ethylbenzenesulfonate)
CID 87263292
1-(2-methylpropyl)-4-(nitromethyl)benzene
CID 139904795
1-chlorosulfonyloxy-4-(nitromethyl)benzene
CID 88767458
cesium 4-nitrobenzenesulfonate
CID 101283504
sodium 4-(chloromethyl)benzenesulfonate
CID 23576659
1-chloro-4-(nitromethyl)benzene;methanol
CID 174932452
N-[4-(nitromethyl)phenyl]methanimine
CID 143609445
trisodium;4-[bis[(4-sulfonatophenyl)methyl]phosphanylmethyl]benzenesulfonate
CID 101013215
methanol;nitromethylbenzene
CID 175133147
benzenesulfonate;cadmium(2+)
CID 22604243
calcium bis(4-tritetracontylbenzenesulfonate)
CID 101306618

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-(nitromethyl)benzenesulfonate)?
The IUPAC name of calcium bis(4-(nitromethyl)benzenesulfonate) (CID 141299696) is calcium bis(4-(nitromethyl)benzenesulfonate).
What is the SMILES notation for calcium bis(4-(nitromethyl)benzenesulfonate)?
The canonical SMILES for calcium bis(4-(nitromethyl)benzenesulfonate) is O=[N+]([O-])Cc1ccc(S(=O)(=O)[O-])cc1.O=[N+]([O-])Cc1ccc(S(=O)(=O)[O-])cc1.[Ca+2].
What is the InChIKey of calcium bis(4-(nitromethyl)benzenesulfonate)?
The InChIKey is DEUYFZIBJAVZBH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H7NO5S.Ca/c2*9-8(10)5-6-1-3-7(4-2-6)14(11,12)13;/h2*1-4H,5H2,(H,11,12,13);/q;;+2/p-2.
What are the key properties of calcium bis(4-(nitromethyl)benzenesulfonate)?
calcium bis(4-(nitromethyl)benzenesulfonate) has a molecular weight of 472.47 g/mol, XLogP of 0.35, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-(nitromethyl)benzenesulfonate) is sourced from PubChem (CID 141299696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).