1-phenylbutan-2-yl hydrogen sulfite

C10H14O3S — CID 150538575

IUPAC1-phenylbutan-2-yl hydrogen sulfite
SMILESCCC(Cc1ccccc1)OS(=O)O
InChIInChI=1S/C10H14O3S/c1-2-10(13-14(11)12)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,11,12)
InChIKeyIFJOSRZEOAJJHP-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.16
Rot. Bonds5

About 1-phenylbutan-2-yl hydrogen sulfite

1-phenylbutan-2-yl hydrogen sulfite (PubChem CID 150538575) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 1-phenylbutan-2-yl hydrogen sulfite.

Molecular Properties

Compound Name1-phenylbutan-2-yl hydrogen sulfite
PubChem CID150538575
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name1-phenylbutan-2-yl hydrogen sulfite
SMILESCCC(Cc1ccccc1)OS(=O)O
InChIInChI=1S/C10H14O3S/c1-2-10(13-14(11)12)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,11,12)
InChIKeyIFJOSRZEOAJJHP-UHFFFAOYSA-N
XLogP2.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenylbutan-2-yl 2-phenylacetate
CID 86053968
(2R)-2-methoxy-3-phenylpropan-1-ol
CID 12696531
(2R)-2-benzyl-3-methylpentan-1-ol
CID 15214035
3-amino-1-phenylpentan-2-ol
CID 57155399
3-[4-(2-phenylmethoxybutyl)phenyl]prop-2-enoic acid
CID 76545170
1-phenylethyl 3-phenyl-2-sulfanylpropanoate
CID 107018416
(2R,3R)-2-amino-3-methylpentanoic acid;(2R)-2-amino-3-phenylpropanoic acid
CID 67068667
butyl 3-phenyl-2-sulfanylpropanoate
CID 107018160
2-ethylbutylbenzene;methane
CID 158777195
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
1,3-diphenylpropan-2-yl formate
CID 122547977
hydrogen peroxide;1-phenylbutan-2-ylbenzene
CID 19777291

Frequently Asked Questions

What is the IUPAC name of 1-phenylbutan-2-yl hydrogen sulfite?
The IUPAC name of 1-phenylbutan-2-yl hydrogen sulfite (CID 150538575) is 1-phenylbutan-2-yl hydrogen sulfite.
What is the SMILES notation for 1-phenylbutan-2-yl hydrogen sulfite?
The canonical SMILES for 1-phenylbutan-2-yl hydrogen sulfite is CCC(Cc1ccccc1)OS(=O)O.
What is the InChIKey of 1-phenylbutan-2-yl hydrogen sulfite?
The InChIKey is IFJOSRZEOAJJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-2-10(13-14(11)12)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,11,12).
What are the key properties of 1-phenylbutan-2-yl hydrogen sulfite?
1-phenylbutan-2-yl hydrogen sulfite has a molecular weight of 214.29 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbutan-2-yl hydrogen sulfite is sourced from PubChem (CID 150538575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).