CID 172794141

C8H8CaO6S2 — CID 172794141

IUPAC—
SMILESO=S(=O)(O)C(=Cc1ccccc1)S(=O)(=O)O.[Ca]
InChIInChI=1S/C8H8O6S2.Ca/c9-15(10,11)8(16(12,13)14)6-7-4-2-1-3-5-7;/h1-6H,(H,9,10,11)(H,12,13,14);
InChIKeyPYVSMFFTMFNDGJ-UHFFFAOYSA-N
MW304.36 g/mol
LogP0.38
Rot. Bonds3

About CID 172794141

CID 172794141 (PubChem CID 172794141) has the molecular formula C8H8CaO6S2 and a molecular weight of 304.36 g/mol.

Molecular Properties

Compound NameCID 172794141
PubChem CID172794141
Molecular FormulaC8H8CaO6S2
Molecular Weight304.36 g/mol
Exact Mass303.94
IUPAC Name—
SMILESO=S(=O)(O)C(=Cc1ccccc1)S(=O)(=O)O.[Ca]
InChIInChI=1S/C8H8O6S2.Ca/c9-15(10,11)8(16(12,13)14)6-7-4-2-1-3-5-7;/h1-6H,(H,9,10,11)(H,12,13,14);
InChIKeyPYVSMFFTMFNDGJ-UHFFFAOYSA-N
XLogP0.38
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 50.38
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 2-phenylethene-1,1-disulfonate
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stilbene;sulfuric acid
CID 67612140
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CID 11492511
2,4-diamino-1,5-diphenylpenta-1,4-dien-3-one
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2,3-diphenylprop-2-enylsulfamic acid
CID 174655398
1,2-diphenylethenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of CID 172794141?
The IUPAC name of CID 172794141 (CID 172794141) is not available.
What is the SMILES notation for CID 172794141?
The canonical SMILES for CID 172794141 is O=S(=O)(O)C(=Cc1ccccc1)S(=O)(=O)O.[Ca].
What is the InChIKey of CID 172794141?
The InChIKey is PYVSMFFTMFNDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O6S2.Ca/c9-15(10,11)8(16(12,13)14)6-7-4-2-1-3-5-7;/h1-6H,(H,9,10,11)(H,12,13,14);.
What are the key properties of CID 172794141?
CID 172794141 has a molecular weight of 304.36 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172794141 is sourced from PubChem (CID 172794141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).