(2,4,5-trimethylphenyl) methanesulfonate

C10H14O3S — CID 18424471

IUPAC(2,4,5-trimethylphenyl) methanesulfonate
SMILESCc1cc(C)c(OS(C)(=O)=O)cc1C
InChIInChI=1S/C10H14O3S/c1-7-5-9(3)10(6-8(7)2)13-14(4,11)12/h5-6H,1-4H3
InChIKeyRVEKGYNIBBWOSB-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.95
Rot. Bonds2

About (2,4,5-trimethylphenyl) methanesulfonate

(2,4,5-trimethylphenyl) methanesulfonate (PubChem CID 18424471) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is (2,4,5-trimethylphenyl) methanesulfonate.

Molecular Properties

Compound Name(2,4,5-trimethylphenyl) methanesulfonate
PubChem CID18424471
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name(2,4,5-trimethylphenyl) methanesulfonate
SMILESCc1cc(C)c(OS(C)(=O)=O)cc1C
InChIInChI=1S/C10H14O3S/c1-7-5-9(3)10(6-8(7)2)13-14(4,11)12/h5-6H,1-4H3
InChIKeyRVEKGYNIBBWOSB-UHFFFAOYSA-N
XLogP1.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,5-trimethylphenyl) methanesulfonate?
The IUPAC name of (2,4,5-trimethylphenyl) methanesulfonate (CID 18424471) is (2,4,5-trimethylphenyl) methanesulfonate.
What is the SMILES notation for (2,4,5-trimethylphenyl) methanesulfonate?
The canonical SMILES for (2,4,5-trimethylphenyl) methanesulfonate is Cc1cc(C)c(OS(C)(=O)=O)cc1C.
What is the InChIKey of (2,4,5-trimethylphenyl) methanesulfonate?
The InChIKey is RVEKGYNIBBWOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-7-5-9(3)10(6-8(7)2)13-14(4,11)12/h5-6H,1-4H3.
What are the key properties of (2,4,5-trimethylphenyl) methanesulfonate?
(2,4,5-trimethylphenyl) methanesulfonate has a molecular weight of 214.29 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trimethylphenyl) methanesulfonate is sourced from PubChem (CID 18424471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).