CID 71732753

C12H8ClO4S2 — CID 71732753

IUPAC—
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)Sc1ccccc1[S+]2
InChIInChI=1S/C12H8S2.ClHO4/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2-1(3,4)5/h1-8H;(H,2,3,4,5)/q+1;/p-1
InChIKeyRABXTOXCGQBKCR-UHFFFAOYSA-M
MW315.78 g/mol
LogP-1.10
Rot. Bonds

About CID 71732753

CID 71732753 (PubChem CID 71732753) has the molecular formula C12H8ClO4S2 and a molecular weight of 315.78 g/mol.

Molecular Properties

Compound NameCID 71732753
PubChem CID71732753
Molecular FormulaC12H8ClO4S2
Molecular Weight315.78 g/mol
Exact Mass314.96
IUPAC Name—
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)Sc1ccccc1[S+]2
InChIInChI=1S/C12H8S2.ClHO4/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2-1(3,4)5/h1-8H;(H,2,3,4,5)/q+1;/p-1
InChIKeyRABXTOXCGQBKCR-UHFFFAOYSA-M
XLogP-1.10
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 71732753?
The IUPAC name of CID 71732753 (CID 71732753) is not available.
What is the SMILES notation for CID 71732753?
The canonical SMILES for CID 71732753 is [O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)Sc1ccccc1[S+]2.
What is the InChIKey of CID 71732753?
The InChIKey is RABXTOXCGQBKCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8S2.ClHO4/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2-1(3,4)5/h1-8H;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of CID 71732753?
CID 71732753 has a molecular weight of 315.78 g/mol, XLogP of -1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71732753 is sourced from PubChem (CID 71732753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).