benzylsulfonyl 3-hydroxypropanoate

C10H12O5S — CID 171561770

IUPACbenzylsulfonyl 3-hydroxypropanoate
SMILESO=C(CCO)OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C10H12O5S/c11-7-6-10(12)15-16(13,14)8-9-4-2-1-3-5-9/h1-5,11H,6-8H2
InChIKeySTQVOAYQYKEXIT-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.44
Rot. Bonds5

About benzylsulfonyl 3-hydroxypropanoate

benzylsulfonyl 3-hydroxypropanoate (PubChem CID 171561770) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is benzylsulfonyl 3-hydroxypropanoate.

Molecular Properties

Compound Namebenzylsulfonyl 3-hydroxypropanoate
PubChem CID171561770
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Namebenzylsulfonyl 3-hydroxypropanoate
SMILESO=C(CCO)OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C10H12O5S/c11-7-6-10(12)15-16(13,14)8-9-4-2-1-3-5-9/h1-5,11H,6-8H2
InChIKeySTQVOAYQYKEXIT-UHFFFAOYSA-N
XLogP0.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzylsulfonyl acetate
CID 18539477
2-phenylethylcarbamoyl phenylmethanesulfonate
CID 174927101
7-hydroxyheptyl phenylmethanesulfonate
CID 178179287
benzylsulfonyl pentaneperoxoate
CID 87962044
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
(18F)fluoromethyl phenylmethanesulfonate
CID 172775641
sodium benzyl phenylmethanesulfonate
CID 22169271
benzylsulfonyloxymethylphosphonic acid
CID 87100261
benzyl 5-hydroxypentanoate
CID 19788674
ethenyl phenylmethanesulfonate
CID 54312072
(tetraphenyl-λ5-phosphanyl) phenylmethanesulfonate
CID 139767697
alumane;phenylmethanesulfonic acid
CID 174435213

Frequently Asked Questions

What is the IUPAC name of benzylsulfonyl 3-hydroxypropanoate?
The IUPAC name of benzylsulfonyl 3-hydroxypropanoate (CID 171561770) is benzylsulfonyl 3-hydroxypropanoate.
What is the SMILES notation for benzylsulfonyl 3-hydroxypropanoate?
The canonical SMILES for benzylsulfonyl 3-hydroxypropanoate is O=C(CCO)OS(=O)(=O)Cc1ccccc1.
What is the InChIKey of benzylsulfonyl 3-hydroxypropanoate?
The InChIKey is STQVOAYQYKEXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c11-7-6-10(12)15-16(13,14)8-9-4-2-1-3-5-9/h1-5,11H,6-8H2.
What are the key properties of benzylsulfonyl 3-hydroxypropanoate?
benzylsulfonyl 3-hydroxypropanoate has a molecular weight of 244.27 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfonyl 3-hydroxypropanoate is sourced from PubChem (CID 171561770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).