2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoic acid

C18H20O4S — CID 139679690

IUPAC2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoic acid
SMILESCCC(C)S(=O)(=O)CC(=Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C18H20O4S/c1-3-13(2)23(21,22)12-16(18(19)20)11-15-9-6-8-14-7-4-5-10-17(14)15/h4-11,13H,3,12H2,1-2H3,(H,19,20)
InChIKeyBYXVPJMPKBGELX-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.52
Rot. Bonds6

About 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoic acid

2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoic acid (PubChem CID 139679690) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoic acid.

Molecular Properties

Compound Name2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoic acid
PubChem CID139679690
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Name2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoic acid
SMILESCCC(C)S(=O)(=O)CC(=Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C18H20O4S/c1-3-13(2)23(21,22)12-16(18(19)20)11-15-9-6-8-14-7-4-5-10-17(14)15/h4-11,13H,3,12H2,1-2H3,(H,19,20)
InChIKeyBYXVPJMPKBGELX-UHFFFAOYSA-N
XLogP3.52
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.52
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

2-(1-Naphthylmethylthio)propionic acid
CID 110638
2-Methyl-4-benzylsulfonyl-3-z-pentenoic acid
CID 129810858
3-Ethyl-6-methyl-4-(1-naphthylmethylsulfonyl)pyran-2-one
CID 129905876
6-Methyl-4-(1-naphthylmethylsulfonyl)pyran-2-one
CID 129905955
6-Methyl-4-[2-(1-naphthyl)ethylsulfonyl]pyran-2-one
CID 129905956
(S)-3-tert-butylsulfonyl-2-(1-naphthylmethyl)propionic acid
CID 10860611
(Z)-2-(tert-butylsulfonylmethyl)-3-phenylprop-2-enoic acid
CID 10956959
(Z)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylprop-2-enoic acid
CID 11833511
(E)-2-(tert-butylsulfanylmethyl)-3-naphthalen-1-ylprop-2-enoic acid
CID 14919333
2-Ethylsulfonyl-2-methyl-3-naphthalen-1-ylpropanoic acid
CID 17846811
2-(Naphthalen-1-ylmethylsulfonyl)acetic acid
CID 18182848
3-[2-(Tert-butylsulfonylmethyl)naphthalen-1-yl]propanoic acid
CID 20092454

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoic acid?
The IUPAC name of 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoic acid (CID 139679690) is 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoic acid.
What is the SMILES notation for 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoic acid?
The canonical SMILES for 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoic acid is CCC(C)S(=O)(=O)CC(=Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoic acid?
The InChIKey is BYXVPJMPKBGELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S/c1-3-13(2)23(21,22)12-16(18(19)20)11-15-9-6-8-14-7-4-5-10-17(14)15/h4-11,13H,3,12H2,1-2H3,(H,19,20).
What are the key properties of 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoic acid?
2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoic acid has a molecular weight of 332.42 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfonylmethyl)-3-naphthalen-1-ylprop-2-enoic acid is sourced from PubChem (CID 139679690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).