1-(cyclohexen-1-yl)hexane-1-sulfonic acid

C12H22O3S — CID 134925932

IUPAC1-(cyclohexen-1-yl)hexane-1-sulfonic acid
SMILESCCCCCC(C1=CCCCC1)S(=O)(=O)O
InChIInChI=1S/C12H22O3S/c1-2-3-5-10-12(16(13,14)15)11-8-6-4-7-9-11/h8,12H,2-7,9-10H2,1H3,(H,13,14,15)
InChIKeyHZTCVYCTXYMPQB-UHFFFAOYSA-N
MW246.37 g/mol
LogP3.32
Rot. Bonds6

About 1-(cyclohexen-1-yl)hexane-1-sulfonic acid

1-(cyclohexen-1-yl)hexane-1-sulfonic acid (PubChem CID 134925932) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)hexane-1-sulfonic acid.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)hexane-1-sulfonic acid
PubChem CID134925932
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name1-(cyclohexen-1-yl)hexane-1-sulfonic acid
SMILESCCCCCC(C1=CCCCC1)S(=O)(=O)O
InChIInChI=1S/C12H22O3S/c1-2-3-5-10-12(16(13,14)15)11-8-6-4-7-9-11/h8,12H,2-7,9-10H2,1H3,(H,13,14,15)
InChIKeyHZTCVYCTXYMPQB-UHFFFAOYSA-N
XLogP3.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 53.32
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 1-(cyclohexen-1-yl)hexane-1-sulfonic acid?
The IUPAC name of 1-(cyclohexen-1-yl)hexane-1-sulfonic acid (CID 134925932) is 1-(cyclohexen-1-yl)hexane-1-sulfonic acid.
What is the SMILES notation for 1-(cyclohexen-1-yl)hexane-1-sulfonic acid?
The canonical SMILES for 1-(cyclohexen-1-yl)hexane-1-sulfonic acid is CCCCCC(C1=CCCCC1)S(=O)(=O)O.
What is the InChIKey of 1-(cyclohexen-1-yl)hexane-1-sulfonic acid?
The InChIKey is HZTCVYCTXYMPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-2-3-5-10-12(16(13,14)15)11-8-6-4-7-9-11/h8,12H,2-7,9-10H2,1H3,(H,13,14,15).
What are the key properties of 1-(cyclohexen-1-yl)hexane-1-sulfonic acid?
1-(cyclohexen-1-yl)hexane-1-sulfonic acid has a molecular weight of 246.37 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)hexane-1-sulfonic acid is sourced from PubChem (CID 134925932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).