5-methyl-2-propylcyclohexa-1,5-diene-1-sulfonic acid

C10H16O3S — CID 123185793

IUPAC5-methyl-2-propylcyclohexa-1,5-diene-1-sulfonic acid
SMILESCCCC1=C(S(=O)(=O)O)C=C(C)CC1
InChIInChI=1S/C10H16O3S/c1-3-4-9-6-5-8(2)7-10(9)14(11,12)13/h7H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyDODSLQAKMNYFOU-UHFFFAOYSA-N
MW216.30 g/mol
LogP2.67
Rot. Bonds3

About 5-methyl-2-propylcyclohexa-1,5-diene-1-sulfonic acid

5-methyl-2-propylcyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 123185793) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is 5-methyl-2-propylcyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name5-methyl-2-propylcyclohexa-1,5-diene-1-sulfonic acid
PubChem CID123185793
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name5-methyl-2-propylcyclohexa-1,5-diene-1-sulfonic acid
SMILESCCCC1=C(S(=O)(=O)O)C=C(C)CC1
InChIInChI=1S/C10H16O3S/c1-3-4-9-6-5-8(2)7-10(9)14(11,12)13/h7H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyDODSLQAKMNYFOU-UHFFFAOYSA-N
XLogP2.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propylcyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 5-methyl-2-propylcyclohexa-1,5-diene-1-sulfonic acid (CID 123185793) is 5-methyl-2-propylcyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 5-methyl-2-propylcyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 5-methyl-2-propylcyclohexa-1,5-diene-1-sulfonic acid is CCCC1=C(S(=O)(=O)O)C=C(C)CC1.
What is the InChIKey of 5-methyl-2-propylcyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is DODSLQAKMNYFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-3-4-9-6-5-8(2)7-10(9)14(11,12)13/h7H,3-6H2,1-2H3,(H,11,12,13).
What are the key properties of 5-methyl-2-propylcyclohexa-1,5-diene-1-sulfonic acid?
5-methyl-2-propylcyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 216.30 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propylcyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 123185793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).