(3,5-dimethylphenyl)methanesulfonate

C9H11O3S- — CID 7567768

IUPAC(3,5-dimethylphenyl)methanesulfonate
SMILESCc1cc(C)cc(CS(=O)(=O)[O-])c1
InChIInChI=1S/C9H12O3S/c1-7-3-8(2)5-9(4-7)6-13(10,11)12/h3-5H,6H2,1-2H3,(H,10,11,12)/p-1
InChIKeyQWMCSMSBKSULFE-UHFFFAOYSA-M
MW199.25 g/mol
LogP1.35
Rot. Bonds2

About (3,5-dimethylphenyl)methanesulfonate

(3,5-dimethylphenyl)methanesulfonate (PubChem CID 7567768) has the molecular formula C9H11O3S- and a molecular weight of 199.25 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methanesulfonate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methanesulfonate
PubChem CID7567768
Molecular FormulaC9H11O3S-
Molecular Weight199.25 g/mol
Exact Mass199.04
IUPAC Name(3,5-dimethylphenyl)methanesulfonate
SMILESCc1cc(C)cc(CS(=O)(=O)[O-])c1
InChIInChI=1S/C9H12O3S/c1-7-3-8(2)5-9(4-7)6-13(10,11)12/h3-5H,6H2,1-2H3,(H,10,11,12)/p-1
InChIKeyQWMCSMSBKSULFE-UHFFFAOYSA-M
XLogP1.35
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methanesulfonate?
The IUPAC name of (3,5-dimethylphenyl)methanesulfonate (CID 7567768) is (3,5-dimethylphenyl)methanesulfonate.
What is the SMILES notation for (3,5-dimethylphenyl)methanesulfonate?
The canonical SMILES for (3,5-dimethylphenyl)methanesulfonate is Cc1cc(C)cc(CS(=O)(=O)[O-])c1.
What is the InChIKey of (3,5-dimethylphenyl)methanesulfonate?
The InChIKey is QWMCSMSBKSULFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3S/c1-7-3-8(2)5-9(4-7)6-13(10,11)12/h3-5H,6H2,1-2H3,(H,10,11,12)/p-1.
What are the key properties of (3,5-dimethylphenyl)methanesulfonate?
(3,5-dimethylphenyl)methanesulfonate has a molecular weight of 199.25 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methanesulfonate is sourced from PubChem (CID 7567768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).