calcium;hydride;2-methoxysulfonylbenzenesulfonic acid

C7H10CaO6S2 — CID 175368387

IUPACcalcium;hydride;2-methoxysulfonylbenzenesulfonic acid
SMILESCOS(=O)(=O)c1ccccc1S(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C7H8O6S2.Ca.2H/c1-13-15(11,12)7-5-3-2-4-6(7)14(8,9)10;;;/h2-5H,1H3,(H,8,9,10);;;/q;+2;2*-1
InChIKeyQCWZGWZZLGJZGR-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.11
Rot. Bonds3

About calcium;hydride;2-methoxysulfonylbenzenesulfonic acid

calcium;hydride;2-methoxysulfonylbenzenesulfonic acid (PubChem CID 175368387) has the molecular formula C7H10CaO6S2 and a molecular weight of 294.36 g/mol. Its IUPAC name is calcium;hydride;2-methoxysulfonylbenzenesulfonic acid.

Molecular Properties

Compound Namecalcium;hydride;2-methoxysulfonylbenzenesulfonic acid
PubChem CID175368387
Molecular FormulaC7H10CaO6S2
Molecular Weight294.36 g/mol
Exact Mass293.95
IUPAC Namecalcium;hydride;2-methoxysulfonylbenzenesulfonic acid
SMILESCOS(=O)(=O)c1ccccc1S(=O)(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C7H8O6S2.Ca.2H/c1-13-15(11,12)7-5-3-2-4-6(7)14(8,9)10;;;/h2-5H,1H3,(H,8,9,10);;;/q;+2;2*-1
InChIKeyQCWZGWZZLGJZGR-UHFFFAOYSA-N
XLogP0.11
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;5-chloro-2-(4-chloro-2-methoxysulfonyl-6-sulfophenyl)-3-methoxysulfonylbenzenesulfonic acid;hydride
CID 173379951
2-methylbenzenesulfonic acid
CID 6925
sodium;hydride;2-(2-sulfophenoxy)benzenesulfonic acid
CID 175093945
5-methoxysulfonyl-6-methylnaphthalene-1-sulfonic acid
CID 142035347
2-hexan-3-yloxysulfonylbenzenesulfonic acid
CID 90416219
calcium;2-but-2-enylbenzenesulfonic acid;hydride
CID 174836322
ethane;2-methylbenzenesulfonic acid
CID 54049338
2-methylbenzenesulfonic acid;nickel
CID 174250296
2-methylbenzenesulfonic acid;hydroiodide
CID 173271723
formaldehyde;methyl naphthalene-1-sulfonate
CID 87369958
potassium;hydride;3-hydroxy-2-methoxybenzenesulfonic acid
CID 175242674
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;2-methoxysulfonylbenzenesulfonic acid?
The IUPAC name of calcium;hydride;2-methoxysulfonylbenzenesulfonic acid (CID 175368387) is calcium;hydride;2-methoxysulfonylbenzenesulfonic acid.
What is the SMILES notation for calcium;hydride;2-methoxysulfonylbenzenesulfonic acid?
The canonical SMILES for calcium;hydride;2-methoxysulfonylbenzenesulfonic acid is COS(=O)(=O)c1ccccc1S(=O)(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;2-methoxysulfonylbenzenesulfonic acid?
The InChIKey is QCWZGWZZLGJZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O6S2.Ca.2H/c1-13-15(11,12)7-5-3-2-4-6(7)14(8,9)10;;;/h2-5H,1H3,(H,8,9,10);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;2-methoxysulfonylbenzenesulfonic acid?
calcium;hydride;2-methoxysulfonylbenzenesulfonic acid has a molecular weight of 294.36 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;2-methoxysulfonylbenzenesulfonic acid is sourced from PubChem (CID 175368387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).