5-butylcyclopenta-1,3-diene-1-sulfonic acid

C9H14O3S — CID 176533611

IUPAC5-butylcyclopenta-1,3-diene-1-sulfonic acid
SMILESCCCCC1C=CC=C1S(=O)(=O)O
InChIInChI=1S/C9H14O3S/c1-2-3-5-8-6-4-7-9(8)13(10,11)12/h4,6-8H,2-3,5H2,1H3,(H,10,11,12)
InChIKeyLURHWOOOWHWDRP-UHFFFAOYSA-N
MW202.28 g/mol
LogP2.13
Rot. Bonds4

About 5-butylcyclopenta-1,3-diene-1-sulfonic acid

5-butylcyclopenta-1,3-diene-1-sulfonic acid (PubChem CID 176533611) has the molecular formula C9H14O3S and a molecular weight of 202.28 g/mol. Its IUPAC name is 5-butylcyclopenta-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name5-butylcyclopenta-1,3-diene-1-sulfonic acid
PubChem CID176533611
Molecular FormulaC9H14O3S
Molecular Weight202.28 g/mol
Exact Mass202.07
IUPAC Name5-butylcyclopenta-1,3-diene-1-sulfonic acid
SMILESCCCCC1C=CC=C1S(=O)(=O)O
InChIInChI=1S/C9H14O3S/c1-2-3-5-8-6-4-7-9(8)13(10,11)12/h4,6-8H,2-3,5H2,1H3,(H,10,11,12)
InChIKeyLURHWOOOWHWDRP-UHFFFAOYSA-N
XLogP2.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.13
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

1,5-dioctylcyclopenta-1,3-diene
CID 173106521
1,5-dibutylcyclopenta-1,3-diene;dichlorozirconium
CID 174628569
sulfuric acid;tridecane
CID 91872702
1,6-dimethyl-5-tetradecylcyclohexa-2,4-diene-1-sulfonic acid
CID 175815721
sodium;sulfuric acid;tetradecane
CID 170922474
octane;sulfoformic acid
CID 174542033
benzenesulfonic acid;nonane
CID 158294552
6-methoxy-5,6-dioctylcyclohexa-2,4-diene-1-sulfonic acid
CID 88759608
sodium;hydride;sulfuric acid;undecane
CID 172996516
octane;1,3,5-triazine-2,4-disulfonic acid
CID 174903830
ethanesulfonic acid;pentane
CID 174496196
sodium 5-dodecanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate
CID 87220669

Frequently Asked Questions

What is the IUPAC name of 5-butylcyclopenta-1,3-diene-1-sulfonic acid?
The IUPAC name of 5-butylcyclopenta-1,3-diene-1-sulfonic acid (CID 176533611) is 5-butylcyclopenta-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 5-butylcyclopenta-1,3-diene-1-sulfonic acid?
The canonical SMILES for 5-butylcyclopenta-1,3-diene-1-sulfonic acid is CCCCC1C=CC=C1S(=O)(=O)O.
What is the InChIKey of 5-butylcyclopenta-1,3-diene-1-sulfonic acid?
The InChIKey is LURHWOOOWHWDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-2-3-5-8-6-4-7-9(8)13(10,11)12/h4,6-8H,2-3,5H2,1H3,(H,10,11,12).
What are the key properties of 5-butylcyclopenta-1,3-diene-1-sulfonic acid?
5-butylcyclopenta-1,3-diene-1-sulfonic acid has a molecular weight of 202.28 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylcyclopenta-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 176533611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).