oxalic acid;sulfanyloxybenzene

C8H8O5S — CID 175061645

IUPACoxalic acid;sulfanyloxybenzene
SMILESO=C(O)C(=O)O.SOc1ccccc1
InChIInChI=1S/C6H6OS.C2H2O4/c8-7-6-4-2-1-3-5-6;3-1(4)2(5)6/h1-5,8H;(H,3,4)(H,5,6)
InChIKeyCNMSLRUJLGHJTJ-UHFFFAOYSA-N
MW216.21 g/mol
LogP1.07
Rot. Bonds1

About oxalic acid;sulfanyloxybenzene

oxalic acid;sulfanyloxybenzene (PubChem CID 175061645) has the molecular formula C8H8O5S and a molecular weight of 216.21 g/mol. Its IUPAC name is oxalic acid;sulfanyloxybenzene.

Molecular Properties

Compound Nameoxalic acid;sulfanyloxybenzene
PubChem CID175061645
Molecular FormulaC8H8O5S
Molecular Weight216.21 g/mol
Exact Mass216.01
IUPAC Nameoxalic acid;sulfanyloxybenzene
SMILESO=C(O)C(=O)O.SOc1ccccc1
InChIInChI=1S/C6H6OS.C2H2O4/c8-7-6-4-2-1-3-5-6;3-1(4)2(5)6/h1-5,8H;(H,3,4)(H,5,6)
InChIKeyCNMSLRUJLGHJTJ-UHFFFAOYSA-N
XLogP1.07
TPSA83.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;sulfanyloxybenzene?
The IUPAC name of oxalic acid;sulfanyloxybenzene (CID 175061645) is oxalic acid;sulfanyloxybenzene.
What is the SMILES notation for oxalic acid;sulfanyloxybenzene?
The canonical SMILES for oxalic acid;sulfanyloxybenzene is O=C(O)C(=O)O.SOc1ccccc1.
What is the InChIKey of oxalic acid;sulfanyloxybenzene?
The InChIKey is CNMSLRUJLGHJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6OS.C2H2O4/c8-7-6-4-2-1-3-5-6;3-1(4)2(5)6/h1-5,8H;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;sulfanyloxybenzene?
oxalic acid;sulfanyloxybenzene has a molecular weight of 216.21 g/mol, XLogP of 1.07, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;sulfanyloxybenzene is sourced from PubChem (CID 175061645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).