(2-methylphenyl) 4-acetamidobenzenesulfonate

C15H15NO4S — CID 26946393

IUPAC(2-methylphenyl) 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2C)cc1
InChIInChI=1S/C15H15NO4S/c1-11-5-3-4-6-15(11)20-21(18,19)14-9-7-13(8-10-14)16-12(2)17/h3-10H,1-2H3,(H,16,17)
InChIKeyHIBDWTURXTUCDP-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.72
Rot. Bonds4

About (2-methylphenyl) 4-acetamidobenzenesulfonate

(2-methylphenyl) 4-acetamidobenzenesulfonate (PubChem CID 26946393) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is (2-methylphenyl) 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name(2-methylphenyl) 4-acetamidobenzenesulfonate
PubChem CID26946393
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name(2-methylphenyl) 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2C)cc1
InChIInChI=1S/C15H15NO4S/c1-11-5-3-4-6-15(11)20-21(18,19)14-9-7-13(8-10-14)16-12(2)17/h3-10H,1-2H3,(H,16,17)
InChIKeyHIBDWTURXTUCDP-UHFFFAOYSA-N
XLogP2.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl) 4-methylsulfonylbenzenesulfonate
CID 39977497
(2-methylphenyl) 4-sulfamoylbenzenesulfonate
CID 26526951
(2,4-difluorophenyl) 4-acetamidobenzenesulfonate
CID 51178770
(2-acetamidophenyl) 3,4-dimethylbenzenesulfonate
CID 26947585
[2-[[(2-methoxyacetyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135286
methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide
CID 158325152
(2-acetamidophenyl) 4-tert-butylbenzenesulfonate
CID 12936663
[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate
CID 6567466
[2-ethyl-3-(2-methylphenyl)phenyl] 4-(ethylcarbamoylamino)benzenesulfonate
CID 123576121
(2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate
CID 39845763
ethyl 4-acetamidobenzenesulfonate
CID 91726392
4-acetamidobenzenesulfonic acid chloride
CID 53446633

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 4-acetamidobenzenesulfonate?
The IUPAC name of (2-methylphenyl) 4-acetamidobenzenesulfonate (CID 26946393) is (2-methylphenyl) 4-acetamidobenzenesulfonate.
What is the SMILES notation for (2-methylphenyl) 4-acetamidobenzenesulfonate?
The canonical SMILES for (2-methylphenyl) 4-acetamidobenzenesulfonate is CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2C)cc1.
What is the InChIKey of (2-methylphenyl) 4-acetamidobenzenesulfonate?
The InChIKey is HIBDWTURXTUCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-11-5-3-4-6-15(11)20-21(18,19)14-9-7-13(8-10-14)16-12(2)17/h3-10H,1-2H3,(H,16,17).
What are the key properties of (2-methylphenyl) 4-acetamidobenzenesulfonate?
(2-methylphenyl) 4-acetamidobenzenesulfonate has a molecular weight of 305.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 4-acetamidobenzenesulfonate is sourced from PubChem (CID 26946393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).