methyl 4-methylbenzenesulfinate

C8H10O2S — CID 10285823

IUPACmethyl 4-methylbenzenesulfinate
SMILESCOS(=O)c1ccc(C)cc1
InChIInChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(9)10-2/h3-6H,1-2H3
InChIKeyMGPLBSPZSIFUQX-UHFFFAOYSA-N
MW170.23 g/mol
LogP1.66
Rot. Bonds2

About methyl 4-methylbenzenesulfinate

methyl 4-methylbenzenesulfinate (PubChem CID 10285823) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is methyl 4-methylbenzenesulfinate.

Molecular Properties

Compound Namemethyl 4-methylbenzenesulfinate
PubChem CID10285823
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Namemethyl 4-methylbenzenesulfinate
SMILESCOS(=O)c1ccc(C)cc1
InChIInChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(9)10-2/h3-6H,1-2H3
InChIKeyMGPLBSPZSIFUQX-UHFFFAOYSA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methylbenzenesulfinate?
The IUPAC name of methyl 4-methylbenzenesulfinate (CID 10285823) is methyl 4-methylbenzenesulfinate.
What is the SMILES notation for methyl 4-methylbenzenesulfinate?
The canonical SMILES for methyl 4-methylbenzenesulfinate is COS(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-methylbenzenesulfinate?
The InChIKey is MGPLBSPZSIFUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(9)10-2/h3-6H,1-2H3.
What are the key properties of methyl 4-methylbenzenesulfinate?
methyl 4-methylbenzenesulfinate has a molecular weight of 170.23 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylbenzenesulfinate is sourced from PubChem (CID 10285823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).