CID 154331586

C7H6O4S2 — CID 154331586

IUPAC—
SMILESO=S(=O)=C=CC=CC=CC=S(=O)=O
InChIInChI=1S/C7H6O4S2/c8-12(9)6-4-2-1-3-5-7-13(10)11/h1-6H
InChIKeyAPKFXXALMQALLL-UHFFFAOYSA-N
MW218.26 g/mol
LogP-0.38
Rot. Bonds3

About CID 154331586

CID 154331586 (PubChem CID 154331586) has the molecular formula C7H6O4S2 and a molecular weight of 218.26 g/mol.

Molecular Properties

Compound NameCID 154331586
PubChem CID154331586
Molecular FormulaC7H6O4S2
Molecular Weight218.26 g/mol
Exact Mass217.97
IUPAC Name—
SMILESO=S(=O)=C=CC=CC=CC=S(=O)=O
InChIInChI=1S/C7H6O4S2/c8-12(9)6-4-2-1-3-5-7-13(10)11/h1-6H
InChIKeyAPKFXXALMQALLL-UHFFFAOYSA-N
XLogP-0.38
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-sulfonylethenyl hypofluorite
CID 175809263
1,2-disulfonylethene
CID 87271735
disulfonylmethane
CID 18991891
3-fluoroprop-2-ene-1-sulfinic acid
CID 91373158
4-oxobut-2-ene-1-sulfinic acid
CID 174294233
1-fluoro-3-sulfonylpropane
CID 57136227
2,2-diaminoethenesulfinic acid
CID 174754285
1-fluoro-2-methylsulfinylethene
CID 90973658
fluoro(sulfinatoimino)methane
CID 57191151
azanylidynemethanesulfinyl fluoride
CID 57348697
[methyl(oxo)-λ6-sulfanylidyne]methanol
CID 143718873
1-methylsulfinylbut-1-ene
CID 54208852

Frequently Asked Questions

What is the IUPAC name of CID 154331586?
The IUPAC name of CID 154331586 (CID 154331586) is not available.
What is the SMILES notation for CID 154331586?
The canonical SMILES for CID 154331586 is O=S(=O)=C=CC=CC=CC=S(=O)=O.
What is the InChIKey of CID 154331586?
The InChIKey is APKFXXALMQALLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4S2/c8-12(9)6-4-2-1-3-5-7-13(10)11/h1-6H.
What are the key properties of CID 154331586?
CID 154331586 has a molecular weight of 218.26 g/mol, XLogP of -0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154331586 is sourced from PubChem (CID 154331586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).