[(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl hydrogen sulfite

C13H16O5S — CID 134279625

IUPAC[(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl hydrogen sulfite
SMILESO=S(O)OC[C@H]1OC2(CCCC2)Oc2ccccc21
InChIInChI=1S/C13H16O5S/c14-19(15)16-9-12-10-5-1-2-6-11(10)17-13(18-12)7-3-4-8-13/h1-2,5-6,12H,3-4,7-9H2,(H,14,15)/t12-/m1/s1
InChIKeyPDDDMQWOJNYQFL-GFCCVEGCSA-N
MW284.33 g/mol
LogP2.56
Rot. Bonds3

About [(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl hydrogen sulfite

[(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl hydrogen sulfite (PubChem CID 134279625) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is [(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl hydrogen sulfite.

Molecular Properties

Compound Name[(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl hydrogen sulfite
PubChem CID134279625
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name[(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl hydrogen sulfite
SMILESO=S(O)OC[C@H]1OC2(CCCC2)Oc2ccccc21
InChIInChI=1S/C13H16O5S/c14-19(15)16-9-12-10-5-1-2-6-11(10)17-13(18-12)7-3-4-8-13/h1-2,5-6,12H,3-4,7-9H2,(H,14,15)/t12-/m1/s1
InChIKeyPDDDMQWOJNYQFL-GFCCVEGCSA-N
XLogP2.56
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl sulfite
CID 134279624
bis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate
CID 134279644
2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid
CID 134279612
[(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methyl sulfamate
CID 122638233
spiro[3H-1-benzofuran-2,1'-cyclopentane]-3-carbaldehyde
CID 117046108
spiro[4,5-dihydro-1,3-benzodioxepine-2,1'-cyclopentane]-4-ylmethyl 2,2-dimethylpropanoate
CID 118152710
[(4R)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methylsulfamic acid
CID 134279607
[(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methylsulfamic acid
CID 134279606
(8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl)methylsulfamic acid
CID 134279623
tert-butyl-[[(4R)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methoxy]-dimethylsilane
CID 140749012
(2Z)-2-[(2R)-2-benzyl-1,4-dioxaspiro[4.5]decan-3-ylidene]ethanol
CID 147558547
[(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid
CID 134279582

Frequently Asked Questions

What is the IUPAC name of [(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl hydrogen sulfite?
The IUPAC name of [(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl hydrogen sulfite (CID 134279625) is [(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl hydrogen sulfite.
What is the SMILES notation for [(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl hydrogen sulfite?
The canonical SMILES for [(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl hydrogen sulfite is O=S(O)OC[C@H]1OC2(CCCC2)Oc2ccccc21.
What is the InChIKey of [(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl hydrogen sulfite?
The InChIKey is PDDDMQWOJNYQFL-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16O5S/c14-19(15)16-9-12-10-5-1-2-6-11(10)17-13(18-12)7-3-4-8-13/h1-2,5-6,12H,3-4,7-9H2,(H,14,15)/t12-/m1/s1.
What are the key properties of [(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl hydrogen sulfite?
[(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl hydrogen sulfite has a molecular weight of 284.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl hydrogen sulfite is sourced from PubChem (CID 134279625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).