methanesulfonoperoxoic acid;styrene

C9H12O4S — CID 87237870

IUPACmethanesulfonoperoxoic acid;styrene
SMILESC=Cc1ccccc1.CS(=O)(=O)OO
InChIInChI=1S/C8H8.CH4O4S/c1-2-8-6-4-3-5-7-8;1-6(3,4)5-2/h2-7H,1H2;2H,1H3
InChIKeySFVRVBDNYXCZAY-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.77
Rot. Bonds2

About methanesulfonoperoxoic acid;styrene

methanesulfonoperoxoic acid;styrene (PubChem CID 87237870) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is methanesulfonoperoxoic acid;styrene.

Molecular Properties

Compound Namemethanesulfonoperoxoic acid;styrene
PubChem CID87237870
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Namemethanesulfonoperoxoic acid;styrene
SMILESC=Cc1ccccc1.CS(=O)(=O)OO
InChIInChI=1S/C8H8.CH4O4S/c1-2-8-6-4-3-5-7-8;1-6(3,4)5-2/h2-7H,1H2;2H,1H3
InChIKeySFVRVBDNYXCZAY-UHFFFAOYSA-N
XLogP1.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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CID 68985344
benzene;ethene;styrene
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CID 57450570
CID 57450570
cadmium;styrene
CID 158944156
prop-2-enoic acid;styrene
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CID 163806706

Frequently Asked Questions

What is the IUPAC name of methanesulfonoperoxoic acid;styrene?
The IUPAC name of methanesulfonoperoxoic acid;styrene (CID 87237870) is methanesulfonoperoxoic acid;styrene.
What is the SMILES notation for methanesulfonoperoxoic acid;styrene?
The canonical SMILES for methanesulfonoperoxoic acid;styrene is C=Cc1ccccc1.CS(=O)(=O)OO.
What is the InChIKey of methanesulfonoperoxoic acid;styrene?
The InChIKey is SFVRVBDNYXCZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.CH4O4S/c1-2-8-6-4-3-5-7-8;1-6(3,4)5-2/h2-7H,1H2;2H,1H3.
What are the key properties of methanesulfonoperoxoic acid;styrene?
methanesulfonoperoxoic acid;styrene has a molecular weight of 216.26 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonoperoxoic acid;styrene is sourced from PubChem (CID 87237870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).