methyl 3-(benzenesulfonyl)-4-hydroxy-6-methylheptanoate

C15H22O5S — CID 134872424

IUPACmethyl 3-(benzenesulfonyl)-4-hydroxy-6-methylheptanoate
SMILESCOC(=O)CC(C(O)CC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22O5S/c1-11(2)9-13(16)14(10-15(17)20-3)21(18,19)12-7-5-4-6-8-12/h4-8,11,13-14,16H,9-10H2,1-3H3
InChIKeyWTFGUQXVBUMJHY-UHFFFAOYSA-N
MW314.40 g/mol
LogP1.80
Rot. Bonds7

About methyl 3-(benzenesulfonyl)-4-hydroxy-6-methylheptanoate

methyl 3-(benzenesulfonyl)-4-hydroxy-6-methylheptanoate (PubChem CID 134872424) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is methyl 3-(benzenesulfonyl)-4-hydroxy-6-methylheptanoate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfonyl)-4-hydroxy-6-methylheptanoate
PubChem CID134872424
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Namemethyl 3-(benzenesulfonyl)-4-hydroxy-6-methylheptanoate
SMILESCOC(=O)CC(C(O)CC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22O5S/c1-11(2)9-13(16)14(10-15(17)20-3)21(18,19)12-7-5-4-6-8-12/h4-8,11,13-14,16H,9-10H2,1-3H3
InChIKeyWTFGUQXVBUMJHY-UHFFFAOYSA-N
XLogP1.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
2-Benzenesulfonyl-2-methyl-octanoic acid
CID 281290
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 11174418
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 11394036
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 44580243
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 44580279
2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid
CID 44580728
(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
CID 44580774

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzenesulfonyl)-4-hydroxy-6-methylheptanoate?
The IUPAC name of methyl 3-(benzenesulfonyl)-4-hydroxy-6-methylheptanoate (CID 134872424) is methyl 3-(benzenesulfonyl)-4-hydroxy-6-methylheptanoate.
What is the SMILES notation for methyl 3-(benzenesulfonyl)-4-hydroxy-6-methylheptanoate?
The canonical SMILES for methyl 3-(benzenesulfonyl)-4-hydroxy-6-methylheptanoate is COC(=O)CC(C(O)CC(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 3-(benzenesulfonyl)-4-hydroxy-6-methylheptanoate?
The InChIKey is WTFGUQXVBUMJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-11(2)9-13(16)14(10-15(17)20-3)21(18,19)12-7-5-4-6-8-12/h4-8,11,13-14,16H,9-10H2,1-3H3.
What are the key properties of methyl 3-(benzenesulfonyl)-4-hydroxy-6-methylheptanoate?
methyl 3-(benzenesulfonyl)-4-hydroxy-6-methylheptanoate has a molecular weight of 314.40 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfonyl)-4-hydroxy-6-methylheptanoate is sourced from PubChem (CID 134872424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).