(E)-3-(2-methylbutylsulfonyl)prop-2-enoic acid

C8H14O4S — CID 106435862

IUPAC(E)-3-(2-methylbutylsulfonyl)prop-2-enoic acid
SMILESCCC(C)CS(=O)(=O)/C=C/C(=O)O
InChIInChI=1S/C8H14O4S/c1-3-7(2)6-13(11,12)5-4-8(9)10/h4-5,7H,3,6H2,1-2H3,(H,9,10)/b5-4+
InChIKeyCFZJZSQOEMPFQA-SNAWJCMRSA-N
MW206.26 g/mol
LogP1.05
Rot. Bonds5

About (E)-3-(2-methylbutylsulfonyl)prop-2-enoic acid

(E)-3-(2-methylbutylsulfonyl)prop-2-enoic acid (PubChem CID 106435862) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is (E)-3-(2-methylbutylsulfonyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-methylbutylsulfonyl)prop-2-enoic acid
PubChem CID106435862
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name(E)-3-(2-methylbutylsulfonyl)prop-2-enoic acid
SMILESCCC(C)CS(=O)(=O)/C=C/C(=O)O
InChIInChI=1S/C8H14O4S/c1-3-7(2)6-13(11,12)5-4-8(9)10/h4-5,7H,3,6H2,1-2H3,(H,9,10)/b5-4+
InChIKeyCFZJZSQOEMPFQA-SNAWJCMRSA-N
XLogP1.05
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.05
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-(2-methylbutylsulfonyl)propanoic acid
CID 62105863
(E)-3-(2-ethoxy-2-oxoethyl)sulfonylprop-2-enoic acid
CID 106435748
2-methyl-1-(2-methylbutylsulfonyl)butane
CID 57266964
2-methylbutane-1-sulfonic acid;yttrium
CID 59092791
carbonic acid;3-methylpentane
CID 173481374
3-(2-methylbutylsulfonyl)propanoic acid
CID 62105864
8-methyldeca-2,4-dienoic acid
CID 154133307
(E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid
CID 88825768
bis(but-2-enedioic acid);2-methylpropane-1,3-diol
CID 173234251
(Z)-but-2-enedioic acid;ethanesulfonamide
CID 174568618
4-ethylhepta-2,5-dienedioic acid
CID 54361689
(E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid
CID 150811634

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylbutylsulfonyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-methylbutylsulfonyl)prop-2-enoic acid (CID 106435862) is (E)-3-(2-methylbutylsulfonyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-methylbutylsulfonyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-methylbutylsulfonyl)prop-2-enoic acid is CCC(C)CS(=O)(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-methylbutylsulfonyl)prop-2-enoic acid?
The InChIKey is CFZJZSQOEMPFQA-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H14O4S/c1-3-7(2)6-13(11,12)5-4-8(9)10/h4-5,7H,3,6H2,1-2H3,(H,9,10)/b5-4+.
What are the key properties of (E)-3-(2-methylbutylsulfonyl)prop-2-enoic acid?
(E)-3-(2-methylbutylsulfonyl)prop-2-enoic acid has a molecular weight of 206.26 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylbutylsulfonyl)prop-2-enoic acid is sourced from PubChem (CID 106435862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).