(2-propylphenyl) hydrogen sulfite

C9H12O3S — CID 141345430

IUPAC(2-propylphenyl) hydrogen sulfite
SMILESCCCc1ccccc1OS(=O)O
InChIInChI=1S/C9H12O3S/c1-2-5-8-6-3-4-7-9(8)12-13(10)11/h3-4,6-7H,2,5H2,1H3,(H,10,11)
InChIKeyWFCVLLXBHDZHOS-UHFFFAOYSA-N
MW200.26 g/mol
LogP2.15
Rot. Bonds4

About (2-propylphenyl) hydrogen sulfite

(2-propylphenyl) hydrogen sulfite (PubChem CID 141345430) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is (2-propylphenyl) hydrogen sulfite.

Molecular Properties

Compound Name(2-propylphenyl) hydrogen sulfite
PubChem CID141345430
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name(2-propylphenyl) hydrogen sulfite
SMILESCCCc1ccccc1OS(=O)O
InChIInChI=1S/C9H12O3S/c1-2-5-8-6-3-4-7-9(8)12-13(10)11/h3-4,6-7H,2,5H2,1H3,(H,10,11)
InChIKeyWFCVLLXBHDZHOS-UHFFFAOYSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 52.15
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

(2-octylphenyl) hydrogen sulfite
CID 21399380
bis(2-propylphenyl) carbonate
CID 66781525
(2-propylphenyl) formate
CID 54498769
(2-propylphenyl) hydrogen sulfate
CID 22461372
1-(1-methoxyethoxy)-2-propylbenzene
CID 173377858
(2-propylphenyl) 2-methylprop-2-enoate
CID 22709190
1-bis(2-propylphenoxy)phosphorylpropan-2-one
CID 176899425
(2-propylphenyl) benzenesulfonate
CID 19966677
bis(2-propylphenyl) 7,7-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 142748113
[3-fluoro-5-[(E)-2-phenylethenyl]-2-propylphenyl] hydrogen sulfite
CID 170739083
4-O-(2-fluorophenyl) 1-O-(2-propylphenyl) butanedioate
CID 91735547
(2,3-dimethylphenyl) (2-propylphenyl) carbonate
CID 67179085

Frequently Asked Questions

What is the IUPAC name of (2-propylphenyl) hydrogen sulfite?
The IUPAC name of (2-propylphenyl) hydrogen sulfite (CID 141345430) is (2-propylphenyl) hydrogen sulfite.
What is the SMILES notation for (2-propylphenyl) hydrogen sulfite?
The canonical SMILES for (2-propylphenyl) hydrogen sulfite is CCCc1ccccc1OS(=O)O.
What is the InChIKey of (2-propylphenyl) hydrogen sulfite?
The InChIKey is WFCVLLXBHDZHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-2-5-8-6-3-4-7-9(8)12-13(10)11/h3-4,6-7H,2,5H2,1H3,(H,10,11).
What are the key properties of (2-propylphenyl) hydrogen sulfite?
(2-propylphenyl) hydrogen sulfite has a molecular weight of 200.26 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propylphenyl) hydrogen sulfite is sourced from PubChem (CID 141345430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).