2,3-dipropylcyclopenta-2,4-diene-1-sulfonic acid

C11H18O3S — CID 178075829

IUPAC2,3-dipropylcyclopenta-2,4-diene-1-sulfonic acid
SMILESCCCC1=C(CCC)C(S(=O)(=O)O)C=C1
InChIInChI=1S/C11H18O3S/c1-3-5-9-7-8-11(15(12,13)14)10(9)6-4-2/h7-8,11H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyCVOYCOJEPMQIAC-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.71
Rot. Bonds5

About 2,3-dipropylcyclopenta-2,4-diene-1-sulfonic acid

2,3-dipropylcyclopenta-2,4-diene-1-sulfonic acid (PubChem CID 178075829) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is 2,3-dipropylcyclopenta-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name2,3-dipropylcyclopenta-2,4-diene-1-sulfonic acid
PubChem CID178075829
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Name2,3-dipropylcyclopenta-2,4-diene-1-sulfonic acid
SMILESCCCC1=C(CCC)C(S(=O)(=O)O)C=C1
InChIInChI=1S/C11H18O3S/c1-3-5-9-7-8-11(15(12,13)14)10(9)6-4-2/h7-8,11H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyCVOYCOJEPMQIAC-UHFFFAOYSA-N
XLogP2.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.71
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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Related Compounds

5-pentyl-1,2-dipropylcyclopenta-1,3-diene
CID 174262023
(1Z,3Z,5Z,7Z)-1,2,5,6-tetrapropylcycloocta-1,3,5,7-tetraene
CID 102028748
(1S,2R)-4-bromo-3-propylcyclohexa-3,5-diene-1,2-diol
CID 101418300
2-oxo-4-propyl-3H-furan-3-sulfonic acid
CID 175522318
5-methoxy-4-propylcyclohexa-2,4-diene-1-carboxylic acid
CID 89197529
6-oxocyclohexa-2,4-diene-1-sulfonic acid;trihydrate
CID 141191996
2,4-dipropyl-6aH-cyclopenta[b]thiophene
CID 90946063
sodium (4-propylphenyl)iminosulfamic acid
CID 158754517
butane;sulfuric acid;zinc
CID 175431012
6-methyl-5-[(1-methyl-5-propyl-7-oxabicyclo[4.1.0]hepta-3,5-dien-2-yl)oxy]-2-propyl-7-oxabicyclo[4.1.0]hepta-1,3-diene
CID 141414600
1-(5-propylpyrimidin-2-yl)piperidine-4-sulfonic acid
CID 151995167
(2,3-dipropylphenyl)sulfamic acid
CID 141410082

Frequently Asked Questions

What is the IUPAC name of 2,3-dipropylcyclopenta-2,4-diene-1-sulfonic acid?
The IUPAC name of 2,3-dipropylcyclopenta-2,4-diene-1-sulfonic acid (CID 178075829) is 2,3-dipropylcyclopenta-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 2,3-dipropylcyclopenta-2,4-diene-1-sulfonic acid?
The canonical SMILES for 2,3-dipropylcyclopenta-2,4-diene-1-sulfonic acid is CCCC1=C(CCC)C(S(=O)(=O)O)C=C1.
What is the InChIKey of 2,3-dipropylcyclopenta-2,4-diene-1-sulfonic acid?
The InChIKey is CVOYCOJEPMQIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-3-5-9-7-8-11(15(12,13)14)10(9)6-4-2/h7-8,11H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of 2,3-dipropylcyclopenta-2,4-diene-1-sulfonic acid?
2,3-dipropylcyclopenta-2,4-diene-1-sulfonic acid has a molecular weight of 230.33 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dipropylcyclopenta-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 178075829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).