2,3,4,5,6-penta(propylidene)cyclohexane-1-sulfonic acid

C21H32O3S — CID 57123924

IUPAC2,3,4,5,6-penta(propylidene)cyclohexane-1-sulfonic acid
SMILESCCC=C1C(=CCC)C(=CCC)C(S(=O)(=O)O)C(=CCC)C1=CCC
InChIInChI=1S/C21H32O3S/c1-6-11-16-17(12-7-2)19(14-9-4)21(25(22,23)24)20(15-10-5)18(16)13-8-3/h11-15,21H,6-10H2,1-5H3,(H,22,23,24)/b16-11-,17-12?,18-13?,19-14?,20-15?
InChIKeyAGCFCRHTXFWFSK-NTKVYUBHSA-N
MW364.55 g/mol
LogP5.94
Rot. Bonds6

About 2,3,4,5,6-penta(propylidene)cyclohexane-1-sulfonic acid

2,3,4,5,6-penta(propylidene)cyclohexane-1-sulfonic acid (PubChem CID 57123924) has the molecular formula C21H32O3S and a molecular weight of 364.55 g/mol. Its IUPAC name is 2,3,4,5,6-penta(propylidene)cyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name2,3,4,5,6-penta(propylidene)cyclohexane-1-sulfonic acid
PubChem CID57123924
Molecular FormulaC21H32O3S
Molecular Weight364.55 g/mol
Exact Mass364.21
IUPAC Name2,3,4,5,6-penta(propylidene)cyclohexane-1-sulfonic acid
SMILESCCC=C1C(=CCC)C(=CCC)C(S(=O)(=O)O)C(=CCC)C1=CCC
InChIInChI=1S/C21H32O3S/c1-6-11-16-17(12-7-2)19(14-9-4)21(25(22,23)24)20(15-10-5)18(16)13-8-3/h11-15,21H,6-10H2,1-5H3,(H,22,23,24)/b16-11-,17-12?,18-13?,19-14?,20-15?
InChIKeyAGCFCRHTXFWFSK-NTKVYUBHSA-N
XLogP5.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.55
LogP ≤ 55.94
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 2,3,4,5,6-penta(propylidene)cyclohexane-1-sulfonic acid?
The IUPAC name of 2,3,4,5,6-penta(propylidene)cyclohexane-1-sulfonic acid (CID 57123924) is 2,3,4,5,6-penta(propylidene)cyclohexane-1-sulfonic acid.
What is the SMILES notation for 2,3,4,5,6-penta(propylidene)cyclohexane-1-sulfonic acid?
The canonical SMILES for 2,3,4,5,6-penta(propylidene)cyclohexane-1-sulfonic acid is CCC=C1C(=CCC)C(=CCC)C(S(=O)(=O)O)C(=CCC)C1=CCC.
What is the InChIKey of 2,3,4,5,6-penta(propylidene)cyclohexane-1-sulfonic acid?
The InChIKey is AGCFCRHTXFWFSK-NTKVYUBHSA-N. The full InChI is InChI=1S/C21H32O3S/c1-6-11-16-17(12-7-2)19(14-9-4)21(25(22,23)24)20(15-10-5)18(16)13-8-3/h11-15,21H,6-10H2,1-5H3,(H,22,23,24)/b16-11-,17-12?,18-13?,19-14?,20-15?.
What are the key properties of 2,3,4,5,6-penta(propylidene)cyclohexane-1-sulfonic acid?
2,3,4,5,6-penta(propylidene)cyclohexane-1-sulfonic acid has a molecular weight of 364.55 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-penta(propylidene)cyclohexane-1-sulfonic acid is sourced from PubChem (CID 57123924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).