CID 131865305

C9H12Na2O7S2 — CID 131865305

IUPAC—
SMILESO=S(=O)(O)C(O)CC(c1ccccc1)S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C9H12O7S2.2Na/c10-9(18(14,15)16)6-8(17(11,12)13)7-4-2-1-3-5-7;;/h1-5,8-10H,6H2,(H,11,12,13)(H,14,15,16);;
InChIKeyKNMGEMVGJHRINX-UHFFFAOYSA-N
MW342.30 g/mol
LogP-0.55
Rot. Bonds5

About CID 131865305

CID 131865305 (PubChem CID 131865305) has the molecular formula C9H12Na2O7S2 and a molecular weight of 342.30 g/mol.

Molecular Properties

Compound NameCID 131865305
PubChem CID131865305
Molecular FormulaC9H12Na2O7S2
Molecular Weight342.30 g/mol
Exact Mass341.98
IUPAC Name—
SMILESO=S(=O)(O)C(O)CC(c1ccccc1)S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C9H12O7S2.2Na/c10-9(18(14,15)16)6-8(17(11,12)13)7-4-2-1-3-5-7;;/h1-5,8-10H,6H2,(H,11,12,13)(H,14,15,16);;
InChIKeyKNMGEMVGJHRINX-UHFFFAOYSA-N
XLogP-0.55
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R)-1-hydroxy-3-phenylpropane-1,3-disulfonic acid
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3-amino-1-phenylpentane-1-sulfonic acid
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sodium;hydride;phenylmethanedisulfonic acid
CID 174651306
CID 87974912
CID 87974912
azane;1-phenyltridecane-1-sulfonic acid
CID 173413333
3-ethoxy-1-phenylpropane-1-sulfonic acid
CID 88640689
sodium;hydride;1-phenylheptadecane-1-sulfonic acid
CID 174686585
1-hydroxy-2-phenoxyethanesulfonic acid
CID 87253852
phenyl(phosphanyl)methanesulfonic acid
CID 150026989
benzenesulfonyl(phenyl)methanol
CID 174895803
1-phenylethanesulfonic acid
CID 10997746
1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902

Frequently Asked Questions

What is the IUPAC name of CID 131865305?
The IUPAC name of CID 131865305 (CID 131865305) is not available.
What is the SMILES notation for CID 131865305?
The canonical SMILES for CID 131865305 is O=S(=O)(O)C(O)CC(c1ccccc1)S(=O)(=O)O.[Na].[Na].
What is the InChIKey of CID 131865305?
The InChIKey is KNMGEMVGJHRINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O7S2.2Na/c10-9(18(14,15)16)6-8(17(11,12)13)7-4-2-1-3-5-7;;/h1-5,8-10H,6H2,(H,11,12,13)(H,14,15,16);;.
What are the key properties of CID 131865305?
CID 131865305 has a molecular weight of 342.30 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131865305 is sourced from PubChem (CID 131865305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).