(E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid

C10H11NO4S — CID 43137804

IUPAC(E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)ccc1S(N)(=O)=O
InChIInChI=1S/C10H11NO4S/c1-7-6-8(3-5-10(12)13)2-4-9(7)16(11,14)15/h2-6H,1H3,(H,12,13)(H2,11,14,15)/b5-3+
InChIKeyANEVIMPPJMMDCZ-HWKANZROSA-N
MW241.27 g/mol
LogP0.74
Rot. Bonds3

About (E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid

(E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid (PubChem CID 43137804) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is (E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid
PubChem CID43137804
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name(E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)ccc1S(N)(=O)=O
InChIInChI=1S/C10H11NO4S/c1-7-6-8(3-5-10(12)13)2-4-9(7)16(11,14)15/h2-6H,1H3,(H,12,13)(H2,11,14,15)/b5-3+
InChIKeyANEVIMPPJMMDCZ-HWKANZROSA-N
XLogP0.74
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 94230941
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid
CID 104521958
3-(3-chloro-4-sulfamoylphenyl)prop-2-enamide
CID 169482354
3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
CID 71380720
acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid
CID 158191432
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid
CID 77045151
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid (CID 43137804) is (E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)ccc1S(N)(=O)=O.
What is the InChIKey of (E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid?
The InChIKey is ANEVIMPPJMMDCZ-HWKANZROSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-7-6-8(3-5-10(12)13)2-4-9(7)16(11,14)15/h2-6H,1H3,(H,12,13)(H2,11,14,15)/b5-3+.
What are the key properties of (E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid?
(E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid has a molecular weight of 241.27 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid is sourced from PubChem (CID 43137804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).