prop-2-enylbenzene;sulfur trioxide

C9H10O3S — CID 175109242

IUPACprop-2-enylbenzene;sulfur trioxide
SMILESC=CCc1ccccc1.O=S(=O)=O
InChIInChI=1S/C9H10.O3S/c1-2-6-9-7-4-3-5-8-9;1-4(2)3/h2-5,7-8H,1,6H2;
InChIKeyHNNDNJAXZVOLGM-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.41
Rot. Bonds2

About prop-2-enylbenzene;sulfur trioxide

prop-2-enylbenzene;sulfur trioxide (PubChem CID 175109242) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is prop-2-enylbenzene;sulfur trioxide.

Molecular Properties

Compound Nameprop-2-enylbenzene;sulfur trioxide
PubChem CID175109242
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Nameprop-2-enylbenzene;sulfur trioxide
SMILESC=CCc1ccccc1.O=S(=O)=O
InChIInChI=1S/C9H10.O3S/c1-2-6-9-7-4-3-5-8-9;1-4(2)3/h2-5,7-8H,1,6H2;
InChIKeyHNNDNJAXZVOLGM-UHFFFAOYSA-N
XLogP1.41
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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pentane;prop-2-enylbenzene
CID 90884247
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Frequently Asked Questions

What is the IUPAC name of prop-2-enylbenzene;sulfur trioxide?
The IUPAC name of prop-2-enylbenzene;sulfur trioxide (CID 175109242) is prop-2-enylbenzene;sulfur trioxide.
What is the SMILES notation for prop-2-enylbenzene;sulfur trioxide?
The canonical SMILES for prop-2-enylbenzene;sulfur trioxide is C=CCc1ccccc1.O=S(=O)=O.
What is the InChIKey of prop-2-enylbenzene;sulfur trioxide?
The InChIKey is HNNDNJAXZVOLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.O3S/c1-2-6-9-7-4-3-5-8-9;1-4(2)3/h2-5,7-8H,1,6H2;.
What are the key properties of prop-2-enylbenzene;sulfur trioxide?
prop-2-enylbenzene;sulfur trioxide has a molecular weight of 198.24 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enylbenzene;sulfur trioxide is sourced from PubChem (CID 175109242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).