cyclohexa-1,3-diene;sulfuric acid

C6H10O4S — CID 174850966

IUPACcyclohexa-1,3-diene;sulfuric acid
SMILESC1=CCCC=C1.O=S(=O)(O)O
InChIInChI=1S/C6H8.H2O4S/c1-2-4-6-5-3-1;1-5(2,3)4/h1-4H,5-6H2;(H2,1,2,3,4)
InChIKeyMXROWQMWLFVOOB-UHFFFAOYSA-N
MW178.21 g/mol
LogP1.24
Rot. Bonds

About cyclohexa-1,3-diene;sulfuric acid

cyclohexa-1,3-diene;sulfuric acid (PubChem CID 174850966) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is cyclohexa-1,3-diene;sulfuric acid.

Molecular Properties

Compound Namecyclohexa-1,3-diene;sulfuric acid
PubChem CID174850966
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Namecyclohexa-1,3-diene;sulfuric acid
SMILESC1=CCCC=C1.O=S(=O)(O)O
InChIInChI=1S/C6H8.H2O4S/c1-2-4-6-5-3-1;1-5(2,3)4/h1-4H,5-6H2;(H2,1,2,3,4)
InChIKeyMXROWQMWLFVOOB-UHFFFAOYSA-N
XLogP1.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(5E,9E)-cyclododeca-1,3,5,9-tetraene
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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-diene;sulfuric acid?
The IUPAC name of cyclohexa-1,3-diene;sulfuric acid (CID 174850966) is cyclohexa-1,3-diene;sulfuric acid.
What is the SMILES notation for cyclohexa-1,3-diene;sulfuric acid?
The canonical SMILES for cyclohexa-1,3-diene;sulfuric acid is C1=CCCC=C1.O=S(=O)(O)O.
What is the InChIKey of cyclohexa-1,3-diene;sulfuric acid?
The InChIKey is MXROWQMWLFVOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8.H2O4S/c1-2-4-6-5-3-1;1-5(2,3)4/h1-4H,5-6H2;(H2,1,2,3,4).
What are the key properties of cyclohexa-1,3-diene;sulfuric acid?
cyclohexa-1,3-diene;sulfuric acid has a molecular weight of 178.21 g/mol, XLogP of 1.24, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-diene;sulfuric acid is sourced from PubChem (CID 174850966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).