methyl (3R)-2-(benzenesulfonyl)-3-ethenyloct-7-enoate

C17H22O4S — CID 102238796

IUPACmethyl (3R)-2-(benzenesulfonyl)-3-ethenyloct-7-enoate
SMILESC=CCCC[C@H](C=C)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H22O4S/c1-4-6-8-11-14(5-2)16(17(18)21-3)22(19,20)15-12-9-7-10-13-15/h4-5,7,9-10,12-14,16H,1-2,6,8,11H2,3H3/t14-,16?/m0/s1
InChIKeySEFBBSCPBHZANP-LBAUFKAWSA-N
MW322.43 g/mol
LogP3.16
Rot. Bonds9

About methyl (3R)-2-(benzenesulfonyl)-3-ethenyloct-7-enoate

methyl (3R)-2-(benzenesulfonyl)-3-ethenyloct-7-enoate (PubChem CID 102238796) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is methyl (3R)-2-(benzenesulfonyl)-3-ethenyloct-7-enoate.

Molecular Properties

Compound Namemethyl (3R)-2-(benzenesulfonyl)-3-ethenyloct-7-enoate
PubChem CID102238796
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Namemethyl (3R)-2-(benzenesulfonyl)-3-ethenyloct-7-enoate
SMILESC=CCCC[C@H](C=C)C(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H22O4S/c1-4-6-8-11-14(5-2)16(17(18)21-3)22(19,20)15-12-9-7-10-13-15/h4-5,7,9-10,12-14,16H,1-2,6,8,11H2,3H3/t14-,16?/m0/s1
InChIKeySEFBBSCPBHZANP-LBAUFKAWSA-N
XLogP3.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[4-(Methylsulfonyl)phenyl]propanoic acid
CID 2736960
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
(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)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(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
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
Ethyl 3-fluorophenyl(phenylsulfonyl)acetate
CID 12035732

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-(benzenesulfonyl)-3-ethenyloct-7-enoate?
The IUPAC name of methyl (3R)-2-(benzenesulfonyl)-3-ethenyloct-7-enoate (CID 102238796) is methyl (3R)-2-(benzenesulfonyl)-3-ethenyloct-7-enoate.
What is the SMILES notation for methyl (3R)-2-(benzenesulfonyl)-3-ethenyloct-7-enoate?
The canonical SMILES for methyl (3R)-2-(benzenesulfonyl)-3-ethenyloct-7-enoate is C=CCCC[C@H](C=C)C(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (3R)-2-(benzenesulfonyl)-3-ethenyloct-7-enoate?
The InChIKey is SEFBBSCPBHZANP-LBAUFKAWSA-N. The full InChI is InChI=1S/C17H22O4S/c1-4-6-8-11-14(5-2)16(17(18)21-3)22(19,20)15-12-9-7-10-13-15/h4-5,7,9-10,12-14,16H,1-2,6,8,11H2,3H3/t14-,16?/m0/s1.
What are the key properties of methyl (3R)-2-(benzenesulfonyl)-3-ethenyloct-7-enoate?
methyl (3R)-2-(benzenesulfonyl)-3-ethenyloct-7-enoate has a molecular weight of 322.43 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-(benzenesulfonyl)-3-ethenyloct-7-enoate is sourced from PubChem (CID 102238796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).