4-(cyclohexen-1-yl)butane-1-sulfonic acid

C10H18O3S — CID 155172152

IUPAC4-(cyclohexen-1-yl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCC1=CCCCC1
InChIInChI=1S/C10H18O3S/c11-14(12,13)9-5-4-8-10-6-2-1-3-7-10/h6H,1-5,7-9H2,(H,11,12,13)
InChIKeyGKMQPJRDTJBLIH-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.54
Rot. Bonds5

About 4-(cyclohexen-1-yl)butane-1-sulfonic acid

4-(cyclohexen-1-yl)butane-1-sulfonic acid (PubChem CID 155172152) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is 4-(cyclohexen-1-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(cyclohexen-1-yl)butane-1-sulfonic acid
PubChem CID155172152
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name4-(cyclohexen-1-yl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCC1=CCCCC1
InChIInChI=1S/C10H18O3S/c11-14(12,13)9-5-4-8-10-6-2-1-3-7-10/h6H,1-5,7-9H2,(H,11,12,13)
InChIKeyGKMQPJRDTJBLIH-UHFFFAOYSA-N
XLogP2.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexen-1-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(cyclohexen-1-yl)butane-1-sulfonic acid (CID 155172152) is 4-(cyclohexen-1-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(cyclohexen-1-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(cyclohexen-1-yl)butane-1-sulfonic acid is O=S(=O)(O)CCCCC1=CCCCC1.
What is the InChIKey of 4-(cyclohexen-1-yl)butane-1-sulfonic acid?
The InChIKey is GKMQPJRDTJBLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c11-14(12,13)9-5-4-8-10-6-2-1-3-7-10/h6H,1-5,7-9H2,(H,11,12,13).
What are the key properties of 4-(cyclohexen-1-yl)butane-1-sulfonic acid?
4-(cyclohexen-1-yl)butane-1-sulfonic acid has a molecular weight of 218.32 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexen-1-yl)butane-1-sulfonic acid is sourced from PubChem (CID 155172152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).