CID 101048548

C14H14MnO3S- — CID 101048548

IUPAC—
SMILESC=C1[CH]C=CC=C1.Cc1ccc(S(=O)(=O)[O-])cc1.[Mn]
InChIInChI=1S/C7H8O3S.C7H7.Mn/c1-6-2-4-7(5-3-6)11(8,9)10;1-7-5-3-2-4-6-7;/h2-5H,1H3,(H,8,9,10);2-6H,1H2;/p-1
InChIKeyQNDJWPPMGUNWNC-UHFFFAOYSA-M
MW317.27 g/mol
LogP2.77
Rot. Bonds1

About CID 101048548

CID 101048548 (PubChem CID 101048548) has the molecular formula C14H14MnO3S- and a molecular weight of 317.27 g/mol.

Molecular Properties

Compound NameCID 101048548
PubChem CID101048548
Molecular FormulaC14H14MnO3S-
Molecular Weight317.27 g/mol
Exact Mass317.00
IUPAC Name—
SMILESC=C1[CH]C=CC=C1.Cc1ccc(S(=O)(=O)[O-])cc1.[Mn]
InChIInChI=1S/C7H8O3S.C7H7.Mn/c1-6-2-4-7(5-3-6)11(8,9)10;1-7-5-3-2-4-6-7;/h2-5H,1H3,(H,8,9,10);2-6H,1H2;/p-1
InChIKeyQNDJWPPMGUNWNC-UHFFFAOYSA-M
XLogP2.77
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 CID 101048548?
The IUPAC name of CID 101048548 (CID 101048548) is not available.
What is the SMILES notation for CID 101048548?
The canonical SMILES for CID 101048548 is C=C1[CH]C=CC=C1.Cc1ccc(S(=O)(=O)[O-])cc1.[Mn].
What is the InChIKey of CID 101048548?
The InChIKey is QNDJWPPMGUNWNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S.C7H7.Mn/c1-6-2-4-7(5-3-6)11(8,9)10;1-7-5-3-2-4-6-7;/h2-5H,1H3,(H,8,9,10);2-6H,1H2;/p-1.
What are the key properties of CID 101048548?
CID 101048548 has a molecular weight of 317.27 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101048548 is sourced from PubChem (CID 101048548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).