1-(1-cyclopentylethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid

C14H22O3S — CID 90370647

IUPAC1-(1-cyclopentylethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CCC(C(C)C2CCCC2)(S(=O)(=O)O)C=C1
InChIInChI=1S/C14H22O3S/c1-11-7-9-14(10-8-11,18(15,16)17)12(2)13-5-3-4-6-13/h7-9,12-13H,3-6,10H2,1-2H3,(H,15,16,17)
InChIKeyPWHCJWCCIXUASB-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.35
Rot. Bonds3

About 1-(1-cyclopentylethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid

1-(1-cyclopentylethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 90370647) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is 1-(1-cyclopentylethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1-(1-cyclopentylethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID90370647
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name1-(1-cyclopentylethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CCC(C(C)C2CCCC2)(S(=O)(=O)O)C=C1
InChIInChI=1S/C14H22O3S/c1-11-7-9-14(10-8-11,18(15,16)17)12(2)13-5-3-4-6-13/h7-9,12-13H,3-6,10H2,1-2H3,(H,15,16,17)
InChIKeyPWHCJWCCIXUASB-UHFFFAOYSA-N
XLogP3.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.35
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 1-(1-cyclopentylethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1-(1-cyclopentylethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid (CID 90370647) is 1-(1-cyclopentylethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1-(1-cyclopentylethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1-(1-cyclopentylethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid is CC1=CCC(C(C)C2CCCC2)(S(=O)(=O)O)C=C1.
What is the InChIKey of 1-(1-cyclopentylethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is PWHCJWCCIXUASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-11-7-9-14(10-8-11,18(15,16)17)12(2)13-5-3-4-6-13/h7-9,12-13H,3-6,10H2,1-2H3,(H,15,16,17).
What are the key properties of 1-(1-cyclopentylethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid?
1-(1-cyclopentylethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 270.39 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylethyl)-4-methylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 90370647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).