(2-pentylcyclopropyl)sulfonylbenzene

C14H20O2S — CID 10467407

IUPAC(2-pentylcyclopropyl)sulfonylbenzene
SMILESCCCCCC1CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O2S/c1-2-3-5-8-12-11-14(12)17(15,16)13-9-6-4-7-10-13/h4,6-7,9-10,12,14H,2-3,5,8,11H2,1H3
InChIKeyPORQZFCEKZNZFW-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.43
Rot. Bonds6

About (2-pentylcyclopropyl)sulfonylbenzene

(2-pentylcyclopropyl)sulfonylbenzene (PubChem CID 10467407) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is (2-pentylcyclopropyl)sulfonylbenzene.

Molecular Properties

Compound Name(2-pentylcyclopropyl)sulfonylbenzene
PubChem CID10467407
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name(2-pentylcyclopropyl)sulfonylbenzene
SMILESCCCCCC1CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20O2S/c1-2-3-5-8-12-11-14(12)17(15,16)13-9-6-4-7-10-13/h4,6-7,9-10,12,14H,2-3,5,8,11H2,1H3
InChIKeyPORQZFCEKZNZFW-UHFFFAOYSA-N
XLogP3.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-pentylcyclopropyl)sulfonylbenzene?
The IUPAC name of (2-pentylcyclopropyl)sulfonylbenzene (CID 10467407) is (2-pentylcyclopropyl)sulfonylbenzene.
What is the SMILES notation for (2-pentylcyclopropyl)sulfonylbenzene?
The canonical SMILES for (2-pentylcyclopropyl)sulfonylbenzene is CCCCCC1CC1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2-pentylcyclopropyl)sulfonylbenzene?
The InChIKey is PORQZFCEKZNZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-2-3-5-8-12-11-14(12)17(15,16)13-9-6-4-7-10-13/h4,6-7,9-10,12,14H,2-3,5,8,11H2,1H3.
What are the key properties of (2-pentylcyclopropyl)sulfonylbenzene?
(2-pentylcyclopropyl)sulfonylbenzene has a molecular weight of 252.38 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentylcyclopropyl)sulfonylbenzene is sourced from PubChem (CID 10467407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).