(1-phenylcyclopentyl) hydrogen sulfite

C11H14O3S — CID 66796702

IUPAC(1-phenylcyclopentyl) hydrogen sulfite
SMILESO=S(O)OC1(c2ccccc2)CCCC1
InChIInChI=1S/C11H14O3S/c12-15(13)14-11(8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
InChIKeyKDIBPXRHPOIWBP-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.61
Rot. Bonds3

About (1-phenylcyclopentyl) hydrogen sulfite

(1-phenylcyclopentyl) hydrogen sulfite (PubChem CID 66796702) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is (1-phenylcyclopentyl) hydrogen sulfite.

Molecular Properties

Compound Name(1-phenylcyclopentyl) hydrogen sulfite
PubChem CID66796702
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name(1-phenylcyclopentyl) hydrogen sulfite
SMILESO=S(O)OC1(c2ccccc2)CCCC1
InChIInChI=1S/C11H14O3S/c12-15(13)14-11(8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
InChIKeyKDIBPXRHPOIWBP-UHFFFAOYSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-phenylcyclopentyl) hydrogen sulfite?
The IUPAC name of (1-phenylcyclopentyl) hydrogen sulfite (CID 66796702) is (1-phenylcyclopentyl) hydrogen sulfite.
What is the SMILES notation for (1-phenylcyclopentyl) hydrogen sulfite?
The canonical SMILES for (1-phenylcyclopentyl) hydrogen sulfite is O=S(O)OC1(c2ccccc2)CCCC1.
What is the InChIKey of (1-phenylcyclopentyl) hydrogen sulfite?
The InChIKey is KDIBPXRHPOIWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c12-15(13)14-11(8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13).
What are the key properties of (1-phenylcyclopentyl) hydrogen sulfite?
(1-phenylcyclopentyl) hydrogen sulfite has a molecular weight of 226.30 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylcyclopentyl) hydrogen sulfite is sourced from PubChem (CID 66796702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).