CID 174741030

C7H7LaO8S- — CID 174741030

IUPAC—
SMILESO=C(O)c1cc(O)c(O)c(O)c1.O=[S-](=O)O.[La]
InChIInChI=1S/C7H6O5.La.HO3S/c8-4-1-3(7(11)12)2-5(9)6(4)10;;1-4(2)3/h1-2,8-10H,(H,11,12);;(H,1,2,3)/q;;-1
InChIKeyCYZWGMIGJFKDEA-UHFFFAOYSA-N
MW390.10 g/mol
LogP0.27
Rot. Bonds1

About CID 174741030

CID 174741030 (PubChem CID 174741030) has the molecular formula C7H7LaO8S- and a molecular weight of 390.10 g/mol.

Molecular Properties

Compound NameCID 174741030
PubChem CID174741030
Molecular FormulaC7H7LaO8S-
Molecular Weight390.10 g/mol
Exact Mass389.89
IUPAC Name—
SMILESO=C(O)c1cc(O)c(O)c(O)c1.O=[S-](=O)O.[La]
InChIInChI=1S/C7H6O5.La.HO3S/c8-4-1-3(7(11)12)2-5(9)6(4)10;;1-4(2)3/h1-2,8-10H,(H,11,12);;(H,1,2,3)/q;;-1
InChIKeyCYZWGMIGJFKDEA-UHFFFAOYSA-N
XLogP0.27
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.10
LogP ≤ 50.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174741030?
The IUPAC name of CID 174741030 (CID 174741030) is not available.
What is the SMILES notation for CID 174741030?
The canonical SMILES for CID 174741030 is O=C(O)c1cc(O)c(O)c(O)c1.O=[S-](=O)O.[La].
What is the InChIKey of CID 174741030?
The InChIKey is CYZWGMIGJFKDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5.La.HO3S/c8-4-1-3(7(11)12)2-5(9)6(4)10;;1-4(2)3/h1-2,8-10H,(H,11,12);;(H,1,2,3)/q;;-1.
What are the key properties of CID 174741030?
CID 174741030 has a molecular weight of 390.10 g/mol, XLogP of 0.27, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174741030 is sourced from PubChem (CID 174741030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).