benzoic acid;methane;sulfur dioxide

C22H44O6S — CID 175143681

IUPACbenzoic acid;methane;sulfur dioxide
SMILESC.C.C.C.C.C.C.C.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=S=O
InChIInChI=1S/2C7H6O2.8CH4.O2S/c2*8-7(9)6-4-2-1-3-5-6;;;;;;;;;1-3-2/h2*1-5H,(H,8,9);8*1H4;
InChIKeyVATFEGQZNLTFBE-UHFFFAOYSA-N
MW436.66 g/mol
LogP7.19
Rot. Bonds2

About benzoic acid;methane;sulfur dioxide

benzoic acid;methane;sulfur dioxide (PubChem CID 175143681) has the molecular formula C22H44O6S and a molecular weight of 436.66 g/mol. Its IUPAC name is benzoic acid;methane;sulfur dioxide.

Molecular Properties

Compound Namebenzoic acid;methane;sulfur dioxide
PubChem CID175143681
Molecular FormulaC22H44O6S
Molecular Weight436.66 g/mol
Exact Mass436.29
IUPAC Namebenzoic acid;methane;sulfur dioxide
SMILESC.C.C.C.C.C.C.C.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=S=O
InChIInChI=1S/2C7H6O2.8CH4.O2S/c2*8-7(9)6-4-2-1-3-5-6;;;;;;;;;1-3-2/h2*1-5H,(H,8,9);8*1H4;
InChIKeyVATFEGQZNLTFBE-UHFFFAOYSA-N
XLogP7.19
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.66
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;methane;sulfur dioxide?
The IUPAC name of benzoic acid;methane;sulfur dioxide (CID 175143681) is benzoic acid;methane;sulfur dioxide.
What is the SMILES notation for benzoic acid;methane;sulfur dioxide?
The canonical SMILES for benzoic acid;methane;sulfur dioxide is C.C.C.C.C.C.C.C.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=S=O.
What is the InChIKey of benzoic acid;methane;sulfur dioxide?
The InChIKey is VATFEGQZNLTFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O2.8CH4.O2S/c2*8-7(9)6-4-2-1-3-5-6;;;;;;;;;1-3-2/h2*1-5H,(H,8,9);8*1H4;.
What are the key properties of benzoic acid;methane;sulfur dioxide?
benzoic acid;methane;sulfur dioxide has a molecular weight of 436.66 g/mol, XLogP of 7.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;methane;sulfur dioxide is sourced from PubChem (CID 175143681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).