(E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol

C15H22O4S — CID 14296286

IUPAC(E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol
SMILESCc1ccc(S(=O)(=O)/C(=C/C(C)O)C(O)C(C)C)cc1
InChIInChI=1S/C15H22O4S/c1-10(2)15(17)14(9-12(4)16)20(18,19)13-7-5-11(3)6-8-13/h5-10,12,15-17H,1-4H3/b14-9+
InChIKeyAWEBLMVCBWVCCA-NTEUORMPSA-N
MW298.40 g/mol
LogP2.05
Rot. Bonds5

About (E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol

(E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol (PubChem CID 14296286) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is (E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol.

Molecular Properties

Compound Name(E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol
PubChem CID14296286
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name(E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol
SMILESCc1ccc(S(=O)(=O)/C(=C/C(C)O)C(O)C(C)C)cc1
InChIInChI=1S/C15H22O4S/c1-10(2)15(17)14(9-12(4)16)20(18,19)13-7-5-11(3)6-8-13/h5-10,12,15-17H,1-4H3/b14-9+
InChIKeyAWEBLMVCBWVCCA-NTEUORMPSA-N
XLogP2.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methanol, 1-[(4-methylphenyl)sulfonyl]-
CID 75131
Ethanol, 2-[(4-methylphenyl)sulfonyl]-
CID 89682
3-(4-Methylbenzene-1-sulfonyl)propane-1,2-diol
CID 115623
(S)-3-Butene-1,2-diol-1-(p-toluenesulfonate)
CID 7015761
(1R)-1-(4-methanesulfonylphenyl)ethan-1-ol
CID 25324440
4-[(4-Methylphenyl)sulfonyl]tetrahydro-3-thiopheneol 1,1-dioxide
CID 2829781
(E)-1-(p-Tolylsulfonyl)-1-propen-3-ol
CID 1735958
(R)-3-Butene-1,2-diol-1-(p-toluenesulfonate)
CID 2735056
(3-Hydroxycyclobutyl)methyl 4-methylbenzene-1-sulfonate
CID 89963196
(1S)-1-(4-methylsulfonylphenyl)prop-2-en-1-ol
CID 56676498
1,1,1-Trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol
CID 155931068
2-Methyl-3-[(4-methylphenyl)sulfonyl]-4-penten-2-ol
CID 13283434

Frequently Asked Questions

What is the IUPAC name of (E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol?
The IUPAC name of (E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol (CID 14296286) is (E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol.
What is the SMILES notation for (E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol?
The canonical SMILES for (E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol is Cc1ccc(S(=O)(=O)/C(=C/C(C)O)C(O)C(C)C)cc1.
What is the InChIKey of (E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol?
The InChIKey is AWEBLMVCBWVCCA-NTEUORMPSA-N. The full InChI is InChI=1S/C15H22O4S/c1-10(2)15(17)14(9-12(4)16)20(18,19)13-7-5-11(3)6-8-13/h5-10,12,15-17H,1-4H3/b14-9+.
What are the key properties of (E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol?
(E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol has a molecular weight of 298.40 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol is sourced from PubChem (CID 14296286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).