calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid

C7H10CaO5S — CID 174743804

IUPACcalcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)ccc1O.[Ca+2].[H-].[H-]
InChIInChI=1S/C7H8O5S.Ca.2H/c1-12-7-4-5(13(9,10)11)2-3-6(7)8;;;/h2-4,8H,1H3,(H,9,10,11);;;/q;+2;2*-1
InChIKeyLRZPXQQPLAQNRI-UHFFFAOYSA-N
MW246.30 g/mol
LogP0.49
Rot. Bonds2

About calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid

calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid (PubChem CID 174743804) has the molecular formula C7H10CaO5S and a molecular weight of 246.30 g/mol. Its IUPAC name is calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid.

Molecular Properties

Compound Namecalcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid
PubChem CID174743804
Molecular FormulaC7H10CaO5S
Molecular Weight246.30 g/mol
Exact Mass245.99
IUPAC Namecalcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)ccc1O.[Ca+2].[H-].[H-]
InChIInChI=1S/C7H8O5S.Ca.2H/c1-12-7-4-5(13(9,10)11)2-3-6(7)8;;;/h2-4,8H,1H3,(H,9,10,11);;;/q;+2;2*-1
InChIKeyLRZPXQQPLAQNRI-UHFFFAOYSA-N
XLogP0.49
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium;3,4-dimethoxybenzenesulfonic acid;hydride
CID 174743928
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
2-methoxy-4-(4-methylsulfonylphenyl)phenol
CID 53221054
3-bromo-4-methoxybenzenesulfonic acid;hydrochloride
CID 174435857
3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836017
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
[6-(4-hydroxy-3-methoxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxy-3-methoxybenzenesulfonate
CID 22903185
3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen
CID 175429232
4-hydroxy-3-methoxybenzaldehyde;sulfuric acid
CID 174785740
4-amino-3,5-dimethoxybenzenesulfonic acid
CID 139685863
4-(2,6-dichloro-4-fluorophenyl)sulfonyl-2-methoxyphenol
CID 143476460
2-methoxy-5-sulfobenzenediazonium
CID 134929744

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid?
The IUPAC name of calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid (CID 174743804) is calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid.
What is the SMILES notation for calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid?
The canonical SMILES for calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid is COc1cc(S(=O)(=O)O)ccc1O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid?
The InChIKey is LRZPXQQPLAQNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5S.Ca.2H/c1-12-7-4-5(13(9,10)11)2-3-6(7)8;;;/h2-4,8H,1H3,(H,9,10,11);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid?
calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid has a molecular weight of 246.30 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid is sourced from PubChem (CID 174743804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).