benzyl methanesulfonate;formaldehyde

C9H12O4S — CID 175233269

IUPACbenzyl methanesulfonate;formaldehyde
SMILESC=O.CS(=O)(=O)OCc1ccccc1
InChIInChI=1S/C8H10O3S.CH2O/c1-12(9,10)11-7-8-5-3-2-4-6-8;1-2/h2-6H,7H2,1H3;1H2
InChIKeyUVTLOSCYHZZZEA-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.98
Rot. Bonds3

About benzyl methanesulfonate;formaldehyde

benzyl methanesulfonate;formaldehyde (PubChem CID 175233269) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is benzyl methanesulfonate;formaldehyde.

Molecular Properties

Compound Namebenzyl methanesulfonate;formaldehyde
PubChem CID175233269
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Namebenzyl methanesulfonate;formaldehyde
SMILESC=O.CS(=O)(=O)OCc1ccccc1
InChIInChI=1S/C8H10O3S.CH2O/c1-12(9,10)11-7-8-5-3-2-4-6-8;1-2/h2-6H,7H2,1H3;1H2
InChIKeyUVTLOSCYHZZZEA-UHFFFAOYSA-N
XLogP0.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl methanesulfonate;formaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-phenylmethoxybut-2-enyl methanesulfonate
CID 85381978
2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118796291
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 162089156
(2-benzylphenyl)methyl methanesulfonate
CID 10446159
(4-methylphenyl)methyl methanesulfonate
CID 22896234
(3-methylsulfonyloxyphenyl)methyl methanesulfonate
CID 59304405
[4-(methylsulfonylmethyl)phenyl]methyl methanesulfonate
CID 90133397
(4-iodophenyl)methyl methanesulfonate
CID 11109725
benzyl hydrogen sulfate
CID 20818
benzyl N,N-dibenzylsulfamate
CID 22184355
ethyl-oxo-phenylmethoxy-sulfanylidene-λ6-sulfane
CID 139915926
2-[2-(5-phenylmethoxypentoxy)ethoxy]ethyl methanesulfonate
CID 151732579

Frequently Asked Questions

What is the IUPAC name of benzyl methanesulfonate;formaldehyde?
The IUPAC name of benzyl methanesulfonate;formaldehyde (CID 175233269) is benzyl methanesulfonate;formaldehyde.
What is the SMILES notation for benzyl methanesulfonate;formaldehyde?
The canonical SMILES for benzyl methanesulfonate;formaldehyde is C=O.CS(=O)(=O)OCc1ccccc1.
What is the InChIKey of benzyl methanesulfonate;formaldehyde?
The InChIKey is UVTLOSCYHZZZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.CH2O/c1-12(9,10)11-7-8-5-3-2-4-6-8;1-2/h2-6H,7H2,1H3;1H2.
What are the key properties of benzyl methanesulfonate;formaldehyde?
benzyl methanesulfonate;formaldehyde has a molecular weight of 216.26 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl methanesulfonate;formaldehyde is sourced from PubChem (CID 175233269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).