2-phenylpropyl sulfite

C9H11O3S- — CID 123803116

IUPAC2-phenylpropyl sulfite
SMILESCC(COS(=O)[O-])c1ccccc1
InChIInChI=1S/C9H12O3S/c1-8(7-12-13(10)11)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,10,11)/p-1
InChIKeyUIHZJGHLGOJNEQ-UHFFFAOYSA-M
MW199.25 g/mol
LogP1.60
Rot. Bonds4

About 2-phenylpropyl sulfite

2-phenylpropyl sulfite (PubChem CID 123803116) has the molecular formula C9H11O3S- and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-phenylpropyl sulfite.

Molecular Properties

Compound Name2-phenylpropyl sulfite
PubChem CID123803116
Molecular FormulaC9H11O3S-
Molecular Weight199.25 g/mol
Exact Mass199.04
IUPAC Name2-phenylpropyl sulfite
SMILESCC(COS(=O)[O-])c1ccccc1
InChIInChI=1S/C9H12O3S/c1-8(7-12-13(10)11)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,10,11)/p-1
InChIKeyUIHZJGHLGOJNEQ-UHFFFAOYSA-M
XLogP1.60
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-propan-2-yloxypropan-2-yl]benzene
CID 157034832
1-methoxypropan-2-ylbenzene;uranium
CID 145056385
2-phenylpropyl 2-methylpropanoate
CID 576240
[(2S)-2-phenylpropyl] acetate
CID 10261650
[(2R)-2-phenylpropyl] carbamate
CID 175384997
2-[(2R)-2-phenylpropoxy]acetic acid
CID 124585460
bis(2-phenylpropoxy)methanol
CID 89428538
[(2S)-2-fluoro-3-phenylmethoxypropyl] sulfite
CID 89164243
[(2R)-2-phenylpropyl] benzoate
CID 101021839
ethyl sulfite;toluene
CID 174835757
2-phenylpropyl 2-chloro-2-oxoacetate
CID 57296608
1,3-difluoro-2-(2-phenylpropoxy)benzene;ethane
CID 145463800

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropyl sulfite?
The IUPAC name of 2-phenylpropyl sulfite (CID 123803116) is 2-phenylpropyl sulfite.
What is the SMILES notation for 2-phenylpropyl sulfite?
The canonical SMILES for 2-phenylpropyl sulfite is CC(COS(=O)[O-])c1ccccc1.
What is the InChIKey of 2-phenylpropyl sulfite?
The InChIKey is UIHZJGHLGOJNEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3S/c1-8(7-12-13(10)11)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,10,11)/p-1.
What are the key properties of 2-phenylpropyl sulfite?
2-phenylpropyl sulfite has a molecular weight of 199.25 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropyl sulfite is sourced from PubChem (CID 123803116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).