cyclopenten-1-yl ethanesulfonate

C7H12O3S — CID 174383619

IUPACcyclopenten-1-yl ethanesulfonate
SMILESCCS(=O)(=O)OC1=CCCC1
InChIInChI=1S/C7H12O3S/c1-2-11(8,9)10-7-5-3-4-6-7/h5H,2-4,6H2,1H3
InChIKeyVHQZNQDNKHFWDV-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.42
Rot. Bonds3

About cyclopenten-1-yl ethanesulfonate

cyclopenten-1-yl ethanesulfonate (PubChem CID 174383619) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is cyclopenten-1-yl ethanesulfonate.

Molecular Properties

Compound Namecyclopenten-1-yl ethanesulfonate
PubChem CID174383619
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Namecyclopenten-1-yl ethanesulfonate
SMILESCCS(=O)(=O)OC1=CCCC1
InChIInChI=1S/C7H12O3S/c1-2-11(8,9)10-7-5-3-4-6-7/h5H,2-4,6H2,1H3
InChIKeyVHQZNQDNKHFWDV-UHFFFAOYSA-N
XLogP1.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

cyclopenten-1-yl 4-methylbenzenesulfonate
CID 54481545
CID 58385968
CID 58385968
(1E)-1-ethoxycyclodecene
CID 164771748
(1E)-1-ethoxycyclodecene;(1E)-1-ethoxycyclododecene;1-ethoxycycloheptene;1-ethoxycyclohexene;(1E)-1-ethoxycyclononene;(1E)-1-ethoxycyclooctene;(1E)-1-ethoxycyclotetradecene;(1E)-1-ethoxycyclotridecene;(1E)-1-ethoxycycloundecene
CID 165044943
cyclopenten-1-yl acetate
CID 4640893
1-ethylperoxycyclohexene
CID 140972894
cyclopenten-1-yloxymethylphosphane
CID 57292067
CID 170653175
CID 170653175
N-(cyclopenten-1-yl)ethanesulfonamide
CID 57087407
tri(cyclopenten-1-yloxy)silane
CID 175467353
1-[2-(cyclopenten-1-yloxy)but-1-enoxy]cyclopentene
CID 57175579
[(1Z)-cyclododecen-1-yl]oxy-diethylborane
CID 21482455

Frequently Asked Questions

What is the IUPAC name of cyclopenten-1-yl ethanesulfonate?
The IUPAC name of cyclopenten-1-yl ethanesulfonate (CID 174383619) is cyclopenten-1-yl ethanesulfonate.
What is the SMILES notation for cyclopenten-1-yl ethanesulfonate?
The canonical SMILES for cyclopenten-1-yl ethanesulfonate is CCS(=O)(=O)OC1=CCCC1.
What is the InChIKey of cyclopenten-1-yl ethanesulfonate?
The InChIKey is VHQZNQDNKHFWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-2-11(8,9)10-7-5-3-4-6-7/h5H,2-4,6H2,1H3.
What are the key properties of cyclopenten-1-yl ethanesulfonate?
cyclopenten-1-yl ethanesulfonate has a molecular weight of 176.24 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenten-1-yl ethanesulfonate is sourced from PubChem (CID 174383619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).