methyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate

C17H20O4S — CID 102318627

IUPACmethyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate
SMILESC=C=C(CCCC/C=C/C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20O4S/c1-3-15(11-7-4-5-10-14-17(18)21-2)22(19,20)16-12-8-6-9-13-16/h6,8-10,12-14H,1,4-5,7,11H2,2H3/b14-10+
InChIKeyNRJKYNPSAXLIRA-GXDHUFHOSA-N
MW320.41 g/mol
LogP3.42
Rot. Bonds8

About methyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate

methyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate (PubChem CID 102318627) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is methyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate.

Molecular Properties

Compound Namemethyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate
PubChem CID102318627
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Namemethyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate
SMILESC=C=C(CCCC/C=C/C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20O4S/c1-3-15(11-7-4-5-10-14-17(18)21-2)22(19,20)16-12-8-6-9-13-16/h6,8-10,12-14H,1,4-5,7,11H2,2H3/b14-10+
InChIKeyNRJKYNPSAXLIRA-GXDHUFHOSA-N
XLogP3.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-iodohepta-1,2-dien-3-ylsulfonylbenzene
CID 15751078
benzenesulfonyl icos-2-enoate
CID 142647317
dimethyl undec-2-enedioate
CID 71341268
methyl (2E)-octadeca-2,17-dienoate
CID 11781391
methyl 8-oxonon-2-enoate
CID 587965
24-oxo-24-phenoxytetracos-22-enoic acid
CID 139682772
dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 10767849
methyl (2E)-8-methylidenedeca-2,9-dienoate
CID 23727495
1-prop-2-enoxybuta-2,3-dien-2-ylsulfonylbenzene
CID 15758903
methyl 6-[bromo(triphenyl)-λ5-phosphanyl]hex-2-enoate
CID 76714897
methyl 7-(phenylmethoxycarbonylamino)hept-2-enoate
CID 167312497
methyl (2Z,6E)-10-phenylmethoxydeca-2,6-dienoate
CID 10827220

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate?
The IUPAC name of methyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate (CID 102318627) is methyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate.
What is the SMILES notation for methyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate?
The canonical SMILES for methyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate is C=C=C(CCCC/C=C/C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate?
The InChIKey is NRJKYNPSAXLIRA-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H20O4S/c1-3-15(11-7-4-5-10-14-17(18)21-2)22(19,20)16-12-8-6-9-13-16/h6,8-10,12-14H,1,4-5,7,11H2,2H3/b14-10+.
What are the key properties of methyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate?
methyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate has a molecular weight of 320.41 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-8-(benzenesulfonyl)deca-2,8,9-trienoate is sourced from PubChem (CID 102318627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).