(Z)-2-(tert-butylsulfonylmethyl)-3-phenylprop-2-enoic acid

C14H18O4S — CID 10956959

IUPAC(Z)-2-(tert-butylsulfonylmethyl)-3-phenylprop-2-enoic acid
SMILESCC(C)(C)S(=O)(=O)C/C(=C\c1ccccc1)C(=O)O
InChIInChI=1S/C14H18O4S/c1-14(2,3)19(17,18)10-12(13(15)16)9-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,15,16)/b12-9+
InChIKeyXJNDTPKATUPTID-FMIVXFBMSA-N
MW282.36 g/mol
LogP2.37
Rot. Bonds4

About (Z)-2-(tert-butylsulfonylmethyl)-3-phenylprop-2-enoic acid

(Z)-2-(tert-butylsulfonylmethyl)-3-phenylprop-2-enoic acid (PubChem CID 10956959) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is (Z)-2-(tert-butylsulfonylmethyl)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(tert-butylsulfonylmethyl)-3-phenylprop-2-enoic acid
PubChem CID10956959
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name(Z)-2-(tert-butylsulfonylmethyl)-3-phenylprop-2-enoic acid
SMILESCC(C)(C)S(=O)(=O)C/C(=C\c1ccccc1)C(=O)O
InChIInChI=1S/C14H18O4S/c1-14(2,3)19(17,18)10-12(13(15)16)9-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,15,16)/b12-9+
InChIKeyXJNDTPKATUPTID-FMIVXFBMSA-N
XLogP2.37
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(tert-butylsulfonylmethyl)-3-phenylprop-2-enoic acid?
The IUPAC name of (Z)-2-(tert-butylsulfonylmethyl)-3-phenylprop-2-enoic acid (CID 10956959) is (Z)-2-(tert-butylsulfonylmethyl)-3-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-2-(tert-butylsulfonylmethyl)-3-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-2-(tert-butylsulfonylmethyl)-3-phenylprop-2-enoic acid is CC(C)(C)S(=O)(=O)C/C(=C\c1ccccc1)C(=O)O.
What is the InChIKey of (Z)-2-(tert-butylsulfonylmethyl)-3-phenylprop-2-enoic acid?
The InChIKey is XJNDTPKATUPTID-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H18O4S/c1-14(2,3)19(17,18)10-12(13(15)16)9-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,15,16)/b12-9+.
What are the key properties of (Z)-2-(tert-butylsulfonylmethyl)-3-phenylprop-2-enoic acid?
(Z)-2-(tert-butylsulfonylmethyl)-3-phenylprop-2-enoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(tert-butylsulfonylmethyl)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 10956959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).