1-ethoxy-2-(4-methylphenyl)-1-oxopropane-2-sulfonic acid

C12H16O5S — CID 141252571

IUPAC1-ethoxy-2-(4-methylphenyl)-1-oxopropane-2-sulfonic acid
SMILESCCOC(=O)C(C)(c1ccc(C)cc1)S(=O)(=O)O
InChIInChI=1S/C12H16O5S/c1-4-17-11(13)12(3,18(14,15)16)10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3,(H,14,15,16)
InChIKeySHVITXVCYUBRKB-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.66
Rot. Bonds4

About 1-ethoxy-2-(4-methylphenyl)-1-oxopropane-2-sulfonic acid

1-ethoxy-2-(4-methylphenyl)-1-oxopropane-2-sulfonic acid (PubChem CID 141252571) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 1-ethoxy-2-(4-methylphenyl)-1-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Name1-ethoxy-2-(4-methylphenyl)-1-oxopropane-2-sulfonic acid
PubChem CID141252571
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name1-ethoxy-2-(4-methylphenyl)-1-oxopropane-2-sulfonic acid
SMILESCCOC(=O)C(C)(c1ccc(C)cc1)S(=O)(=O)O
InChIInChI=1S/C12H16O5S/c1-4-17-11(13)12(3,18(14,15)16)10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3,(H,14,15,16)
InChIKeySHVITXVCYUBRKB-UHFFFAOYSA-N
XLogP1.66
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,3-dimethyl-2-(4-methylphenyl)butanoate
CID 117047921
ethyl 2,2-dichloro-2-(4-methylphenyl)acetate
CID 54230467
ethyl 2-methyl-2-(4-methylphenyl)pent-4-enoate
CID 15139256
ethyl 2,3-dihydroxy-2-(4-methylphenyl)butanoate
CID 141091665
ethyl 2-amino-2-(4-tert-butylphenyl)propanoate
CID 3918819
ethyl 2-(butan-2-ylamino)-2-(4-methylphenyl)propanoate
CID 54907922
ethyl 2-(ethylamino)-2-(4-methylphenyl)butanoate
CID 60787029
1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid
CID 90268260
2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid
CID 56639315
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate
CID 124656085
ethyl 2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetate
CID 68952925

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-(4-methylphenyl)-1-oxopropane-2-sulfonic acid?
The IUPAC name of 1-ethoxy-2-(4-methylphenyl)-1-oxopropane-2-sulfonic acid (CID 141252571) is 1-ethoxy-2-(4-methylphenyl)-1-oxopropane-2-sulfonic acid.
What is the SMILES notation for 1-ethoxy-2-(4-methylphenyl)-1-oxopropane-2-sulfonic acid?
The canonical SMILES for 1-ethoxy-2-(4-methylphenyl)-1-oxopropane-2-sulfonic acid is CCOC(=O)C(C)(c1ccc(C)cc1)S(=O)(=O)O.
What is the InChIKey of 1-ethoxy-2-(4-methylphenyl)-1-oxopropane-2-sulfonic acid?
The InChIKey is SHVITXVCYUBRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-4-17-11(13)12(3,18(14,15)16)10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3,(H,14,15,16).
What are the key properties of 1-ethoxy-2-(4-methylphenyl)-1-oxopropane-2-sulfonic acid?
1-ethoxy-2-(4-methylphenyl)-1-oxopropane-2-sulfonic acid has a molecular weight of 272.32 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-(4-methylphenyl)-1-oxopropane-2-sulfonic acid is sourced from PubChem (CID 141252571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).