calcium;3,4-dimethoxybenzenesulfonic acid;hydride

C8H12CaO5S — CID 174743928

IUPACcalcium;3,4-dimethoxybenzenesulfonic acid;hydride
SMILESCOc1ccc(S(=O)(=O)O)cc1OC.[Ca+2].[H-].[H-]
InChIInChI=1S/C8H10O5S.Ca.2H/c1-12-7-4-3-6(14(9,10)11)5-8(7)13-2;;;/h3-5H,1-2H3,(H,9,10,11);;;/q;+2;2*-1
InChIKeyRKCWGWRPNUTSDN-UHFFFAOYSA-N
MW260.32 g/mol
LogP0.79
Rot. Bonds3

About calcium;3,4-dimethoxybenzenesulfonic acid;hydride

calcium;3,4-dimethoxybenzenesulfonic acid;hydride (PubChem CID 174743928) has the molecular formula C8H12CaO5S and a molecular weight of 260.32 g/mol. Its IUPAC name is calcium;3,4-dimethoxybenzenesulfonic acid;hydride.

Molecular Properties

Compound Namecalcium;3,4-dimethoxybenzenesulfonic acid;hydride
PubChem CID174743928
Molecular FormulaC8H12CaO5S
Molecular Weight260.32 g/mol
Exact Mass260.00
IUPAC Namecalcium;3,4-dimethoxybenzenesulfonic acid;hydride
SMILESCOc1ccc(S(=O)(=O)O)cc1OC.[Ca+2].[H-].[H-]
InChIInChI=1S/C8H10O5S.Ca.2H/c1-12-7-4-3-6(14(9,10)11)5-8(7)13-2;;;/h3-5H,1-2H3,(H,9,10,11);;;/q;+2;2*-1
InChIKeyRKCWGWRPNUTSDN-UHFFFAOYSA-N
XLogP0.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze calcium;3,4-dimethoxybenzenesulfonic acid;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium;hydride;4-hydroxy-3-methoxybenzenesulfonic acid
CID 174743804
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
3-bromo-4-methoxybenzenesulfonic acid;hydrochloride
CID 174435857
3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836017
3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen
CID 175429232
2-methoxy-5-sulfobenzenediazonium
CID 134929744
CID 118692692
CID 118692692
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
3-amino-4-methoxybenzenesulfonic acid;3-amino-4-methylbenzenesulfonic acid
CID 19877100
4-amino-3,5-dimethoxybenzenesulfonic acid
CID 139685863
4-ethynylsulfonyl-1,2-dimethoxybenzene
CID 10176908
2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid
CID 89324954

Frequently Asked Questions

What is the IUPAC name of calcium;3,4-dimethoxybenzenesulfonic acid;hydride?
The IUPAC name of calcium;3,4-dimethoxybenzenesulfonic acid;hydride (CID 174743928) is calcium;3,4-dimethoxybenzenesulfonic acid;hydride.
What is the SMILES notation for calcium;3,4-dimethoxybenzenesulfonic acid;hydride?
The canonical SMILES for calcium;3,4-dimethoxybenzenesulfonic acid;hydride is COc1ccc(S(=O)(=O)O)cc1OC.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;3,4-dimethoxybenzenesulfonic acid;hydride?
The InChIKey is RKCWGWRPNUTSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5S.Ca.2H/c1-12-7-4-3-6(14(9,10)11)5-8(7)13-2;;;/h3-5H,1-2H3,(H,9,10,11);;;/q;+2;2*-1.
What are the key properties of calcium;3,4-dimethoxybenzenesulfonic acid;hydride?
calcium;3,4-dimethoxybenzenesulfonic acid;hydride has a molecular weight of 260.32 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3,4-dimethoxybenzenesulfonic acid;hydride is sourced from PubChem (CID 174743928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).