benzyl methanesulfinate

C8H10O2S — CID 68751855

IUPACbenzyl methanesulfinate
SMILESCS(=O)OCc1ccccc1
InChIInChI=1S/C8H10O2S/c1-11(9)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyNWXWAUCSADGOBG-UHFFFAOYSA-N
MW170.23 g/mol
LogP1.50
Rot. Bonds3

About benzyl methanesulfinate

benzyl methanesulfinate (PubChem CID 68751855) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is benzyl methanesulfinate.

Molecular Properties

Compound Namebenzyl methanesulfinate
PubChem CID68751855
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Namebenzyl methanesulfinate
SMILESCS(=O)OCc1ccccc1
InChIInChI=1S/C8H10O2S/c1-11(9)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyNWXWAUCSADGOBG-UHFFFAOYSA-N
XLogP1.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl methanesulfinate?
The IUPAC name of benzyl methanesulfinate (CID 68751855) is benzyl methanesulfinate.
What is the SMILES notation for benzyl methanesulfinate?
The canonical SMILES for benzyl methanesulfinate is CS(=O)OCc1ccccc1.
What is the InChIKey of benzyl methanesulfinate?
The InChIKey is NWXWAUCSADGOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S/c1-11(9)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of benzyl methanesulfinate?
benzyl methanesulfinate has a molecular weight of 170.23 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl methanesulfinate is sourced from PubChem (CID 68751855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).