ethyl (E)-4-[(3S)-1,1-bis(benzenesulfonyl)nonan-3-yl]oxyhex-2-enoate

C29H40O7S2 — CID 11017205

IUPACethyl (E)-4-[(3S)-1,1-bis(benzenesulfonyl)nonan-3-yl]oxyhex-2-enoate
SMILESCCCCCC[C@@H](CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)OC(/C=C/C(=O)OCC)CC
InChIInChI=1S/C29H40O7S2/c1-4-7-8-11-16-25(36-24(5-2)21-22-28(30)35-6-3)23-29(37(31,32)26-17-12-9-13-18-26)38(33,34)27-19-14-10-15-20-27/h9-10,12-15,17-22,24-25,29H,4-8,11,16,23H2,1-3H3/b22-21+/t24?,25-/m0/s1
InChIKeyDHKAQUVFRPSKJV-RLTYTMOBSA-N
MW564.77 g/mol
LogP5.90
Rot. Bonds17

About ethyl (E)-4-[(3S)-1,1-bis(benzenesulfonyl)nonan-3-yl]oxyhex-2-enoate

ethyl (E)-4-[(3S)-1,1-bis(benzenesulfonyl)nonan-3-yl]oxyhex-2-enoate (PubChem CID 11017205) has the molecular formula C29H40O7S2 and a molecular weight of 564.77 g/mol. Its IUPAC name is ethyl (E)-4-[(3S)-1,1-bis(benzenesulfonyl)nonan-3-yl]oxyhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(3S)-1,1-bis(benzenesulfonyl)nonan-3-yl]oxyhex-2-enoate
PubChem CID11017205
Molecular FormulaC29H40O7S2
Molecular Weight564.77 g/mol
Exact Mass564.22
IUPAC Nameethyl (E)-4-[(3S)-1,1-bis(benzenesulfonyl)nonan-3-yl]oxyhex-2-enoate
SMILESCCCCCC[C@@H](CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)OC(/C=C/C(=O)OCC)CC
InChIInChI=1S/C29H40O7S2/c1-4-7-8-11-16-25(36-24(5-2)21-22-28(30)35-6-3)23-29(37(31,32)26-17-12-9-13-18-26)38(33,34)27-19-14-10-15-20-27/h9-10,12-15,17-22,24-25,29H,4-8,11,16,23H2,1-3H3/b22-21+/t24?,25-/m0/s1
InChIKeyDHKAQUVFRPSKJV-RLTYTMOBSA-N
XLogP5.90
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391
2-[6,6-Bis(benzenesulfonyl)hexyl]-3-ethenyloxirane
CID 134880432
1,1-Difluoro-2-oxo-2-(8-prop-2-enoyloxyoctoxy)ethanesulfonate;triphenylsulfanium
CID 87270127
8-[2,2-Difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylacetyl]oxyoctyl prop-2-enoate
CID 91545010
[(2E)-8-acetyloxy-5,5-bis(benzenesulfonyl)-2,8-dimethyldeca-2,9-dienyl] acetate
CID 10554928
(2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine
CID 10918168
[2-(Benzenesulfonyl)-1,2-di(cyclohexen-1-yl)ethyl] acetate
CID 10927218
[(2E)-5,5-bis(benzenesulfonyl)octa-2,7-dienyl] acetate
CID 11026712
methyl (E)-5,5-bis(benzenesulfonyl)pent-2-enoate
CID 11058334
[(3S)-1-(benzenesulfonyl)-3-[(E)-6-chlorohex-4-en-3-yl]oxynonyl]sulfonylbenzene
CID 11103513
5-[4,4-Bis(benzenesulfonyl)butyl]-5-methoxyfuran-2-one
CID 86071804
[2-[2-(Benzenesulfonyl)ethyl]cyclohex-2-en-1-yl] butanoate
CID 101805319

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(3S)-1,1-bis(benzenesulfonyl)nonan-3-yl]oxyhex-2-enoate?
The IUPAC name of ethyl (E)-4-[(3S)-1,1-bis(benzenesulfonyl)nonan-3-yl]oxyhex-2-enoate (CID 11017205) is ethyl (E)-4-[(3S)-1,1-bis(benzenesulfonyl)nonan-3-yl]oxyhex-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(3S)-1,1-bis(benzenesulfonyl)nonan-3-yl]oxyhex-2-enoate?
The canonical SMILES for ethyl (E)-4-[(3S)-1,1-bis(benzenesulfonyl)nonan-3-yl]oxyhex-2-enoate is CCCCCC[C@@H](CC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)OC(/C=C/C(=O)OCC)CC.
What is the InChIKey of ethyl (E)-4-[(3S)-1,1-bis(benzenesulfonyl)nonan-3-yl]oxyhex-2-enoate?
The InChIKey is DHKAQUVFRPSKJV-RLTYTMOBSA-N. The full InChI is InChI=1S/C29H40O7S2/c1-4-7-8-11-16-25(36-24(5-2)21-22-28(30)35-6-3)23-29(37(31,32)26-17-12-9-13-18-26)38(33,34)27-19-14-10-15-20-27/h9-10,12-15,17-22,24-25,29H,4-8,11,16,23H2,1-3H3/b22-21+/t24?,25-/m0/s1.
What are the key properties of ethyl (E)-4-[(3S)-1,1-bis(benzenesulfonyl)nonan-3-yl]oxyhex-2-enoate?
ethyl (E)-4-[(3S)-1,1-bis(benzenesulfonyl)nonan-3-yl]oxyhex-2-enoate has a molecular weight of 564.77 g/mol, XLogP of 5.90, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(3S)-1,1-bis(benzenesulfonyl)nonan-3-yl]oxyhex-2-enoate is sourced from PubChem (CID 11017205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).