1-phenacylcyclopentane-1-sulfonic acid

C13H16O4S — CID 161345529

IUPAC1-phenacylcyclopentane-1-sulfonic acid
SMILESO=C(CC1(S(=O)(=O)O)CCCC1)c1ccccc1
InChIInChI=1S/C13H16O4S/c14-12(11-6-2-1-3-7-11)10-13(18(15,16)17)8-4-5-9-13/h1-3,6-7H,4-5,8-10H2,(H,15,16,17)
InChIKeyVNFWYNUTIISEKM-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.46
Rot. Bonds4

About 1-phenacylcyclopentane-1-sulfonic acid

1-phenacylcyclopentane-1-sulfonic acid (PubChem CID 161345529) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 1-phenacylcyclopentane-1-sulfonic acid.

Molecular Properties

Compound Name1-phenacylcyclopentane-1-sulfonic acid
PubChem CID161345529
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name1-phenacylcyclopentane-1-sulfonic acid
SMILESO=C(CC1(S(=O)(=O)O)CCCC1)c1ccccc1
InChIInChI=1S/C13H16O4S/c14-12(11-6-2-1-3-7-11)10-13(18(15,16)17)8-4-5-9-13/h1-3,6-7H,4-5,8-10H2,(H,15,16,17)
InChIKeyVNFWYNUTIISEKM-UHFFFAOYSA-N
XLogP2.46
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenacylcyclopentane-1-sulfonic acid?
The IUPAC name of 1-phenacylcyclopentane-1-sulfonic acid (CID 161345529) is 1-phenacylcyclopentane-1-sulfonic acid.
What is the SMILES notation for 1-phenacylcyclopentane-1-sulfonic acid?
The canonical SMILES for 1-phenacylcyclopentane-1-sulfonic acid is O=C(CC1(S(=O)(=O)O)CCCC1)c1ccccc1.
What is the InChIKey of 1-phenacylcyclopentane-1-sulfonic acid?
The InChIKey is VNFWYNUTIISEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c14-12(11-6-2-1-3-7-11)10-13(18(15,16)17)8-4-5-9-13/h1-3,6-7H,4-5,8-10H2,(H,15,16,17).
What are the key properties of 1-phenacylcyclopentane-1-sulfonic acid?
1-phenacylcyclopentane-1-sulfonic acid has a molecular weight of 268.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenacylcyclopentane-1-sulfonic acid is sourced from PubChem (CID 161345529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).