3,4,5,6-tetra(propylidene)cyclohexene-1-sulfonic acid

C18H26O3S — CID 140978705

IUPAC3,4,5,6-tetra(propylidene)cyclohexene-1-sulfonic acid
SMILESCCC=c1cc(S(=O)(=O)O)c(=CCC)c(=CCC)c1=CCC
InChIInChI=1S/C18H26O3S/c1-5-9-14-13-18(22(19,20)21)17(12-8-4)16(11-7-3)15(14)10-6-2/h9-13H,5-8H2,1-4H3,(H,19,20,21)
InChIKeyKOYPFARJWIWSKW-UHFFFAOYSA-N
MW322.47 g/mol
LogP1.70
Rot. Bonds5

About 3,4,5,6-tetra(propylidene)cyclohexene-1-sulfonic acid

3,4,5,6-tetra(propylidene)cyclohexene-1-sulfonic acid (PubChem CID 140978705) has the molecular formula C18H26O3S and a molecular weight of 322.47 g/mol. Its IUPAC name is 3,4,5,6-tetra(propylidene)cyclohexene-1-sulfonic acid.

Molecular Properties

Compound Name3,4,5,6-tetra(propylidene)cyclohexene-1-sulfonic acid
PubChem CID140978705
Molecular FormulaC18H26O3S
Molecular Weight322.47 g/mol
Exact Mass322.16
IUPAC Name3,4,5,6-tetra(propylidene)cyclohexene-1-sulfonic acid
SMILESCCC=c1cc(S(=O)(=O)O)c(=CCC)c(=CCC)c1=CCC
InChIInChI=1S/C18H26O3S/c1-5-9-14-13-18(22(19,20)21)17(12-8-4)16(11-7-3)15(14)10-6-2/h9-13H,5-8H2,1-4H3,(H,19,20,21)
InChIKeyKOYPFARJWIWSKW-UHFFFAOYSA-N
XLogP1.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 51.70
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 3,4,5,6-tetra(propylidene)cyclohexene-1-sulfonic acid?
The IUPAC name of 3,4,5,6-tetra(propylidene)cyclohexene-1-sulfonic acid (CID 140978705) is 3,4,5,6-tetra(propylidene)cyclohexene-1-sulfonic acid.
What is the SMILES notation for 3,4,5,6-tetra(propylidene)cyclohexene-1-sulfonic acid?
The canonical SMILES for 3,4,5,6-tetra(propylidene)cyclohexene-1-sulfonic acid is CCC=c1cc(S(=O)(=O)O)c(=CCC)c(=CCC)c1=CCC.
What is the InChIKey of 3,4,5,6-tetra(propylidene)cyclohexene-1-sulfonic acid?
The InChIKey is KOYPFARJWIWSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3S/c1-5-9-14-13-18(22(19,20)21)17(12-8-4)16(11-7-3)15(14)10-6-2/h9-13H,5-8H2,1-4H3,(H,19,20,21).
What are the key properties of 3,4,5,6-tetra(propylidene)cyclohexene-1-sulfonic acid?
3,4,5,6-tetra(propylidene)cyclohexene-1-sulfonic acid has a molecular weight of 322.47 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetra(propylidene)cyclohexene-1-sulfonic acid is sourced from PubChem (CID 140978705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).