(E)-3-naphthalen-2-ylsulfonylprop-2-enoic acid

C13H10O4S — CID 797551

IUPAC(E)-3-naphthalen-2-ylsulfonylprop-2-enoic acid
SMILESO=C(O)/C=C/S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C13H10O4S/c14-13(15)7-8-18(16,17)12-6-5-10-3-1-2-4-11(10)9-12/h1-9H,(H,14,15)/b8-7+
InChIKeyIFJBGINNLKYBBQ-BQYQJAHWSA-N
MW262.29 g/mol
LogP2.21
Rot. Bonds3

About (E)-3-naphthalen-2-ylsulfonylprop-2-enoic acid

(E)-3-naphthalen-2-ylsulfonylprop-2-enoic acid (PubChem CID 797551) has the molecular formula C13H10O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is (E)-3-naphthalen-2-ylsulfonylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-naphthalen-2-ylsulfonylprop-2-enoic acid
PubChem CID797551
Molecular FormulaC13H10O4S
Molecular Weight262.29 g/mol
Exact Mass262.03
IUPAC Name(E)-3-naphthalen-2-ylsulfonylprop-2-enoic acid
SMILESO=C(O)/C=C/S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C13H10O4S/c14-13(15)7-8-18(16,17)12-6-5-10-3-1-2-4-11(10)9-12/h1-9H,(H,14,15)/b8-7+
InChIKeyIFJBGINNLKYBBQ-BQYQJAHWSA-N
XLogP2.21
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Naphthylthio)propionic acid
CID 517992
Acetic acid, 2-(2-naphthalenylthio)-
CID 66728
3-[(3,4-Dimethylphenyl)sulfonyl]propanoic acid
CID 776555
2-(4-Phenylphenyl)sulfonylacetic acid
CID 515118
3-(Naphthalene-2-sulfonyl)propanoic acid
CID 684362
(E)-3-(2-methyl-5-methylsulfonylphenyl)prop-2-enoic acid
CID 44533352
2-(Ethenesulfonyl)naphthalene
CID 305562
(1-Naphthylthio)acetic acid
CID 575607
(2E)-3-[(4-methylphenyl)sulfonyl]prop-2-enoic acid
CID 6226713
2-(4-Naphthalen-1-ylphenyl)sulfonylacetic acid
CID 515142
Ethyl (2-naphthylsulfonyl)acetate
CID 975989
2-(2-Naphthylsulfonyl)acetic acid
CID 515138

Frequently Asked Questions

What is the IUPAC name of (E)-3-naphthalen-2-ylsulfonylprop-2-enoic acid?
The IUPAC name of (E)-3-naphthalen-2-ylsulfonylprop-2-enoic acid (CID 797551) is (E)-3-naphthalen-2-ylsulfonylprop-2-enoic acid.
What is the SMILES notation for (E)-3-naphthalen-2-ylsulfonylprop-2-enoic acid?
The canonical SMILES for (E)-3-naphthalen-2-ylsulfonylprop-2-enoic acid is O=C(O)/C=C/S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (E)-3-naphthalen-2-ylsulfonylprop-2-enoic acid?
The InChIKey is IFJBGINNLKYBBQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H10O4S/c14-13(15)7-8-18(16,17)12-6-5-10-3-1-2-4-11(10)9-12/h1-9H,(H,14,15)/b8-7+.
What are the key properties of (E)-3-naphthalen-2-ylsulfonylprop-2-enoic acid?
(E)-3-naphthalen-2-ylsulfonylprop-2-enoic acid has a molecular weight of 262.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-naphthalen-2-ylsulfonylprop-2-enoic acid is sourced from PubChem (CID 797551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).