(E)-4-(benzenesulfonyl)-2-methylbut-3-en-2-ol

C11H14O3S — CID 12719706

IUPAC(E)-4-(benzenesulfonyl)-2-methylbut-3-en-2-ol
SMILESCC(C)(O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O3S/c1-11(2,12)8-9-15(13,14)10-6-4-3-5-7-10/h3-9,12H,1-2H3/b9-8+
InChIKeySMCUNTCJOFRJQP-CMDGGOBGSA-N
MW226.30 g/mol
LogP1.74
Rot. Bonds3

About (E)-4-(benzenesulfonyl)-2-methylbut-3-en-2-ol

(E)-4-(benzenesulfonyl)-2-methylbut-3-en-2-ol (PubChem CID 12719706) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is (E)-4-(benzenesulfonyl)-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-(benzenesulfonyl)-2-methylbut-3-en-2-ol
PubChem CID12719706
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name(E)-4-(benzenesulfonyl)-2-methylbut-3-en-2-ol
SMILESCC(C)(O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O3S/c1-11(2,12)8-9-15(13,14)10-6-4-3-5-7-10/h3-9,12H,1-2H3/b9-8+
InChIKeySMCUNTCJOFRJQP-CMDGGOBGSA-N
XLogP1.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(benzenesulfonyl)-2-methylbut-3-en-2-ol?
The IUPAC name of (E)-4-(benzenesulfonyl)-2-methylbut-3-en-2-ol (CID 12719706) is (E)-4-(benzenesulfonyl)-2-methylbut-3-en-2-ol.
What is the SMILES notation for (E)-4-(benzenesulfonyl)-2-methylbut-3-en-2-ol?
The canonical SMILES for (E)-4-(benzenesulfonyl)-2-methylbut-3-en-2-ol is CC(C)(O)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-4-(benzenesulfonyl)-2-methylbut-3-en-2-ol?
The InChIKey is SMCUNTCJOFRJQP-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H14O3S/c1-11(2,12)8-9-15(13,14)10-6-4-3-5-7-10/h3-9,12H,1-2H3/b9-8+.
What are the key properties of (E)-4-(benzenesulfonyl)-2-methylbut-3-en-2-ol?
(E)-4-(benzenesulfonyl)-2-methylbut-3-en-2-ol has a molecular weight of 226.30 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(benzenesulfonyl)-2-methylbut-3-en-2-ol is sourced from PubChem (CID 12719706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).