calcium;hydride;2-hydroxy-3-sulfobenzoic acid

C7H8CaO6S — CID 173091551

IUPACcalcium;hydride;2-hydroxy-3-sulfobenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)O)c1O.[Ca+2].[H-].[H-]
InChIInChI=1S/C7H6O6S.Ca.2H/c8-6-4(7(9)10)2-1-3-5(6)14(11,12)13;;;/h1-3,8H,(H,9,10)(H,11,12,13);;;/q;+2;2*-1
InChIKeyZMRVWMWHVYVSCC-UHFFFAOYSA-N
MW260.28 g/mol
LogP0.18
Rot. Bonds2

About calcium;hydride;2-hydroxy-3-sulfobenzoic acid

calcium;hydride;2-hydroxy-3-sulfobenzoic acid (PubChem CID 173091551) has the molecular formula C7H8CaO6S and a molecular weight of 260.28 g/mol. Its IUPAC name is calcium;hydride;2-hydroxy-3-sulfobenzoic acid.

Molecular Properties

Compound Namecalcium;hydride;2-hydroxy-3-sulfobenzoic acid
PubChem CID173091551
Molecular FormulaC7H8CaO6S
Molecular Weight260.28 g/mol
Exact Mass259.97
IUPAC Namecalcium;hydride;2-hydroxy-3-sulfobenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)O)c1O.[Ca+2].[H-].[H-]
InChIInChI=1S/C7H6O6S.Ca.2H/c8-6-4(7(9)10)2-1-3-5(6)14(11,12)13;;;/h1-3,8H,(H,9,10)(H,11,12,13);;;/q;+2;2*-1
InChIKeyZMRVWMWHVYVSCC-UHFFFAOYSA-N
XLogP0.18
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 88649932
lithium;2-sulfobenzoic acid;chloride
CID 87872456
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CID 88764691
3-(2-sulfophenyl)phthalic acid
CID 18004376
2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid
CID 174517253
2-hydroxy-3,5-disulfobenzoic acid
CID 23422677
2-hydroxy-3-nonanoylbenzenesulfonic acid
CID 54105726
disodium;hydride;2-hydroxybenzoic acid;sulfuric acid
CID 173294858
dilithium;hydride;phthalic acid
CID 173011412
benzenesulfonic acid;phthalic acid
CID 175224750
3-sulfophthalic acid;4-sulfophthalic acid
CID 87531237

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;2-hydroxy-3-sulfobenzoic acid?
The IUPAC name of calcium;hydride;2-hydroxy-3-sulfobenzoic acid (CID 173091551) is calcium;hydride;2-hydroxy-3-sulfobenzoic acid.
What is the SMILES notation for calcium;hydride;2-hydroxy-3-sulfobenzoic acid?
The canonical SMILES for calcium;hydride;2-hydroxy-3-sulfobenzoic acid is O=C(O)c1cccc(S(=O)(=O)O)c1O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;2-hydroxy-3-sulfobenzoic acid?
The InChIKey is ZMRVWMWHVYVSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S.Ca.2H/c8-6-4(7(9)10)2-1-3-5(6)14(11,12)13;;;/h1-3,8H,(H,9,10)(H,11,12,13);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;2-hydroxy-3-sulfobenzoic acid?
calcium;hydride;2-hydroxy-3-sulfobenzoic acid has a molecular weight of 260.28 g/mol, XLogP of 0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;2-hydroxy-3-sulfobenzoic acid is sourced from PubChem (CID 173091551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).