calcium;3-chloro-4-methylbenzenesulfonic acid;hydride

C7H9CaClO3S — CID 173480184

IUPACcalcium;3-chloro-4-methylbenzenesulfonic acid;hydride
SMILESCc1ccc(S(=O)(=O)O)cc1Cl.[Ca+2].[H-].[H-]
InChIInChI=1S/C7H7ClO3S.Ca.2H/c1-5-2-3-6(4-7(5)8)12(9,10)11;;;/h2-4H,1H3,(H,9,10,11);;;/q;+2;2*-1
InChIKeyMHSWBLPNHBHCKN-UHFFFAOYSA-N
MW248.74 g/mol
LogP1.74
Rot. Bonds1

About calcium;3-chloro-4-methylbenzenesulfonic acid;hydride

calcium;3-chloro-4-methylbenzenesulfonic acid;hydride (PubChem CID 173480184) has the molecular formula C7H9CaClO3S and a molecular weight of 248.74 g/mol. Its IUPAC name is calcium;3-chloro-4-methylbenzenesulfonic acid;hydride.

Molecular Properties

Compound Namecalcium;3-chloro-4-methylbenzenesulfonic acid;hydride
PubChem CID173480184
Molecular FormulaC7H9CaClO3S
Molecular Weight248.74 g/mol
Exact Mass247.96
IUPAC Namecalcium;3-chloro-4-methylbenzenesulfonic acid;hydride
SMILESCc1ccc(S(=O)(=O)O)cc1Cl.[Ca+2].[H-].[H-]
InChIInChI=1S/C7H7ClO3S.Ca.2H/c1-5-2-3-6(4-7(5)8)12(9,10)11;;;/h2-4H,1H3,(H,9,10,11);;;/q;+2;2*-1
InChIKeyMHSWBLPNHBHCKN-UHFFFAOYSA-N
XLogP1.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.74
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium;3-chloro-4-methylbenzenesulfonic acid;hydride?
The IUPAC name of calcium;3-chloro-4-methylbenzenesulfonic acid;hydride (CID 173480184) is calcium;3-chloro-4-methylbenzenesulfonic acid;hydride.
What is the SMILES notation for calcium;3-chloro-4-methylbenzenesulfonic acid;hydride?
The canonical SMILES for calcium;3-chloro-4-methylbenzenesulfonic acid;hydride is Cc1ccc(S(=O)(=O)O)cc1Cl.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;3-chloro-4-methylbenzenesulfonic acid;hydride?
The InChIKey is MHSWBLPNHBHCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO3S.Ca.2H/c1-5-2-3-6(4-7(5)8)12(9,10)11;;;/h2-4H,1H3,(H,9,10,11);;;/q;+2;2*-1.
What are the key properties of calcium;3-chloro-4-methylbenzenesulfonic acid;hydride?
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride has a molecular weight of 248.74 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-chloro-4-methylbenzenesulfonic acid;hydride is sourced from PubChem (CID 173480184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).