1-hydroxyethyl 2-(benzenesulfonyl)-2-methylpropanoate

C12H16O5S — CID 135330972

IUPAC1-hydroxyethyl 2-(benzenesulfonyl)-2-methylpropanoate
SMILESCC(O)OC(=O)C(C)(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O5S/c1-9(13)17-11(14)12(2,3)18(15,16)10-7-5-4-6-8-10/h4-9,13H,1-3H3
InChIKeyNQUCQLIQNCQQIQ-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.12
Rot. Bonds4

About 1-hydroxyethyl 2-(benzenesulfonyl)-2-methylpropanoate

1-hydroxyethyl 2-(benzenesulfonyl)-2-methylpropanoate (PubChem CID 135330972) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 1-hydroxyethyl 2-(benzenesulfonyl)-2-methylpropanoate.

Molecular Properties

Compound Name1-hydroxyethyl 2-(benzenesulfonyl)-2-methylpropanoate
PubChem CID135330972
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name1-hydroxyethyl 2-(benzenesulfonyl)-2-methylpropanoate
SMILESCC(O)OC(=O)C(C)(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O5S/c1-9(13)17-11(14)12(2,3)18(15,16)10-7-5-4-6-8-10/h4-9,13H,1-3H3
InChIKeyNQUCQLIQNCQQIQ-UHFFFAOYSA-N
XLogP1.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,4-bis(benzenesulfonyl)-2-methylpentan-3-one
CID 10429878
ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate
CID 67324129
benzene;tribromomethylsulfonylbenzene
CID 70302042
(2R)-2-(benzenesulfonyl)-2-phenylpropanoic acid
CID 134877867
ethane;trifluoromethylsulfonylbenzene
CID 144556552
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
CID 58198436
2-methyl-2-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
CID 13445258
ethyl 2-(benzenesulfonyl)-3-methyl-2-methylsulfanylbutanoate
CID 15323079
[(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate
CID 11488593
(3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol
CID 122598739
tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate
CID 102082029
2,6-bis(benzenesulfonyl)-2,6-diphenylheptan-4-one
CID 174469215

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl 2-(benzenesulfonyl)-2-methylpropanoate?
The IUPAC name of 1-hydroxyethyl 2-(benzenesulfonyl)-2-methylpropanoate (CID 135330972) is 1-hydroxyethyl 2-(benzenesulfonyl)-2-methylpropanoate.
What is the SMILES notation for 1-hydroxyethyl 2-(benzenesulfonyl)-2-methylpropanoate?
The canonical SMILES for 1-hydroxyethyl 2-(benzenesulfonyl)-2-methylpropanoate is CC(O)OC(=O)C(C)(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-hydroxyethyl 2-(benzenesulfonyl)-2-methylpropanoate?
The InChIKey is NQUCQLIQNCQQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-9(13)17-11(14)12(2,3)18(15,16)10-7-5-4-6-8-10/h4-9,13H,1-3H3.
What are the key properties of 1-hydroxyethyl 2-(benzenesulfonyl)-2-methylpropanoate?
1-hydroxyethyl 2-(benzenesulfonyl)-2-methylpropanoate has a molecular weight of 272.32 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl 2-(benzenesulfonyl)-2-methylpropanoate is sourced from PubChem (CID 135330972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).