benzene;sulfuric acid

C6H12O12S3 — CID 160829970

IUPACbenzene;sulfuric acid
SMILESO=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.c1ccccc1
InChIInChI=1S/C6H6.3H2O4S/c1-2-4-6-5-3-1;3*1-5(2,3)4/h1-6H;3*(H2,1,2,3,4)
InChIKeySGRBEDMOEIJYOV-UHFFFAOYSA-N
MW372.35 g/mol
LogP-0.27
Rot. Bonds

About benzene;sulfuric acid

benzene;sulfuric acid (PubChem CID 160829970) has the molecular formula C6H12O12S3 and a molecular weight of 372.35 g/mol. Its IUPAC name is benzene;sulfuric acid.

Molecular Properties

Compound Namebenzene;sulfuric acid
PubChem CID160829970
Molecular FormulaC6H12O12S3
Molecular Weight372.35 g/mol
Exact Mass371.95
IUPAC Namebenzene;sulfuric acid
SMILESO=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.c1ccccc1
InChIInChI=1S/C6H6.3H2O4S/c1-2-4-6-5-3-1;3*1-5(2,3)4/h1-6H;3*(H2,1,2,3,4)
InChIKeySGRBEDMOEIJYOV-UHFFFAOYSA-N
XLogP-0.27
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.35
LogP ≤ 5-0.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzene;sulfuric acid
CID 19962519
benzene;tris(sulfurofluoridic acid)
CID 173082368
sodium;hydride;hydrogen peroxide;sulfuric acid
CID 173021653
potassium;hydride;hydrogen peroxide;sulfuric acid
CID 173028137
bis(pyridine);sulfuric acid
CID 57357654
cerium;sulfuric acid
CID 45051640
sulfuric acid;zinc
CID 173312320
methane;sulfuric acid
CID 174865737
CID 173151388
CID 173151388
CID 131843239
CID 131843239
azane;sulfuric acid
CID 173165368
(barium(2+));sulfuric acid
CID 173434226

Frequently Asked Questions

What is the IUPAC name of benzene;sulfuric acid?
The IUPAC name of benzene;sulfuric acid (CID 160829970) is benzene;sulfuric acid.
What is the SMILES notation for benzene;sulfuric acid?
The canonical SMILES for benzene;sulfuric acid is O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.c1ccccc1.
What is the InChIKey of benzene;sulfuric acid?
The InChIKey is SGRBEDMOEIJYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.3H2O4S/c1-2-4-6-5-3-1;3*1-5(2,3)4/h1-6H;3*(H2,1,2,3,4).
What are the key properties of benzene;sulfuric acid?
benzene;sulfuric acid has a molecular weight of 372.35 g/mol, XLogP of -0.27, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;sulfuric acid is sourced from PubChem (CID 160829970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).