(E)-5-methyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol

C14H20O4S — CID 14296281

IUPAC(E)-5-methyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol
SMILESCc1ccc(S(=O)(=O)/C(=C/CO)C(O)C(C)C)cc1
InChIInChI=1S/C14H20O4S/c1-10(2)14(16)13(8-9-15)19(17,18)12-6-4-11(3)5-7-12/h4-8,10,14-16H,9H2,1-3H3/b13-8+
InChIKeyNJFKHTDQHGWEKU-MDWZMJQESA-N
MW284.38 g/mol
LogP1.66
Rot. Bonds5

About (E)-5-methyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol

(E)-5-methyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol (PubChem CID 14296281) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is (E)-5-methyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol.

Molecular Properties

Compound Name(E)-5-methyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol
PubChem CID14296281
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name(E)-5-methyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol
SMILESCc1ccc(S(=O)(=O)/C(=C/CO)C(O)C(C)C)cc1
InChIInChI=1S/C14H20O4S/c1-10(2)14(16)13(8-9-15)19(17,18)12-6-4-11(3)5-7-12/h4-8,10,14-16H,9H2,1-3H3/b13-8+
InChIKeyNJFKHTDQHGWEKU-MDWZMJQESA-N
XLogP1.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-5-methyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol?
The IUPAC name of (E)-5-methyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol (CID 14296281) is (E)-5-methyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol.
What is the SMILES notation for (E)-5-methyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol?
The canonical SMILES for (E)-5-methyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol is Cc1ccc(S(=O)(=O)/C(=C/CO)C(O)C(C)C)cc1.
What is the InChIKey of (E)-5-methyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol?
The InChIKey is NJFKHTDQHGWEKU-MDWZMJQESA-N. The full InChI is InChI=1S/C14H20O4S/c1-10(2)14(16)13(8-9-15)19(17,18)12-6-4-11(3)5-7-12/h4-8,10,14-16H,9H2,1-3H3/b13-8+.
What are the key properties of (E)-5-methyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol?
(E)-5-methyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol has a molecular weight of 284.38 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol is sourced from PubChem (CID 14296281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).