methyl benzenesulfonate

C7H8O3S — CID 6630

IUPACmethyl benzenesulfonate
SMILESCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyCZXGXYBOQYQXQD-UHFFFAOYSA-N
MW172.20 g/mol
LogP1.02
Rot. Bonds2

About methyl benzenesulfonate

methyl benzenesulfonate (PubChem CID 6630) has the molecular formula C7H8O3S and a molecular weight of 172.20 g/mol. Its IUPAC name is methyl benzenesulfonate.

Molecular Properties

Compound Namemethyl benzenesulfonate
PubChem CID6630
Molecular FormulaC7H8O3S
Molecular Weight172.20 g/mol
Exact Mass172.02
IUPAC Namemethyl benzenesulfonate
SMILESCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyCZXGXYBOQYQXQD-UHFFFAOYSA-N
XLogP1.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 51.02
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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Related Compounds

Benzenesulfonyl chloride
CID 7369
Benzenesulfonamide
CID 7370
Benzenesulfonic Acid
CID 7371
Methyl p-toluenesulfonate
CID 6645
Benzenesulfonyl fluoride
CID 67779
Sodium benzenesulfonate
CID 517327
Methyl phenyl sulfone
CID 18369
p-chloromercuribenzenesulfonic acid sodium salt
CID 3653477
4-Fluorobenzenesulfonyl chloride
CID 9588
Ethyl benzenesulfonate
CID 10585
Hydroxybenzenesulfonic acid
CID 15619088
S-Phenyl benzenethiosulphonate
CID 71031

Frequently Asked Questions

What is the IUPAC name of methyl benzenesulfonate?
The IUPAC name of methyl benzenesulfonate (CID 6630) is methyl benzenesulfonate.
What is the SMILES notation for methyl benzenesulfonate?
The canonical SMILES for methyl benzenesulfonate is COS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl benzenesulfonate?
The InChIKey is CZXGXYBOQYQXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of methyl benzenesulfonate?
methyl benzenesulfonate has a molecular weight of 172.20 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzenesulfonate is sourced from PubChem (CID 6630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).