(E)-1-[chloro-[(E)-hept-1-enyl]sulfanylphosphoryl]oxyhept-1-ene

C14H26ClO2PS — CID 87901447

IUPAC(E)-1-[chloro-[(E)-hept-1-enyl]sulfanylphosphoryl]oxyhept-1-ene
SMILESCCCCC/C=C/OP(=O)(Cl)S/C=C/CCCCC
InChIInChI=1S/C14H26ClO2PS/c1-3-5-7-9-11-13-17-18(15,16)19-14-12-10-8-6-4-2/h11-14H,3-10H2,1-2H3/b13-11+,14-12+
InChIKeyNQRSFFGNQVFBOV-PHEQNACWSA-N
MW324.85 g/mol
LogP7.27
Rot. Bonds12

About (E)-1-[chloro-[(E)-hept-1-enyl]sulfanylphosphoryl]oxyhept-1-ene

(E)-1-[chloro-[(E)-hept-1-enyl]sulfanylphosphoryl]oxyhept-1-ene (PubChem CID 87901447) has the molecular formula C14H26ClO2PS and a molecular weight of 324.85 g/mol. Its IUPAC name is (E)-1-[chloro-[(E)-hept-1-enyl]sulfanylphosphoryl]oxyhept-1-ene.

Molecular Properties

Compound Name(E)-1-[chloro-[(E)-hept-1-enyl]sulfanylphosphoryl]oxyhept-1-ene
PubChem CID87901447
Molecular FormulaC14H26ClO2PS
Molecular Weight324.85 g/mol
Exact Mass324.11
IUPAC Name(E)-1-[chloro-[(E)-hept-1-enyl]sulfanylphosphoryl]oxyhept-1-ene
SMILESCCCCC/C=C/OP(=O)(Cl)S/C=C/CCCCC
InChIInChI=1S/C14H26ClO2PS/c1-3-5-7-9-11-13-17-18(15,16)19-14-12-10-8-6-4-2/h11-14H,3-10H2,1-2H3/b13-11+,14-12+
InChIKeyNQRSFFGNQVFBOV-PHEQNACWSA-N
XLogP7.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.85
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tris[(E)-undec-1-enyl] phosphate
CID 88689408
tris(tetradec-1-enyl) phosphate
CID 139967616
bis(hept-1-enyl) hydrogen phosphate
CID 54526218
[(E)-non-1-enyl] dihydrogen phosphate
CID 19800808
bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate
CID 160525345
tris[(E)-hex-1-enyl] phosphate
CID 141190497
[(E)-hex-1-enyl] dihydrogen phosphate
CID 19800837
ethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate
CID 88647688
[(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate
CID 6436967
tris[(1E,3E)-octadeca-1,3-dienyl] phosphate
CID 129138291
3-chloropropyl hydroxy octadec-1-enyl phosphate
CID 173400912
1-triacont-1-enoxytriacont-1-ene
CID 173373575

Frequently Asked Questions

What is the IUPAC name of (E)-1-[chloro-[(E)-hept-1-enyl]sulfanylphosphoryl]oxyhept-1-ene?
The IUPAC name of (E)-1-[chloro-[(E)-hept-1-enyl]sulfanylphosphoryl]oxyhept-1-ene (CID 87901447) is (E)-1-[chloro-[(E)-hept-1-enyl]sulfanylphosphoryl]oxyhept-1-ene.
What is the SMILES notation for (E)-1-[chloro-[(E)-hept-1-enyl]sulfanylphosphoryl]oxyhept-1-ene?
The canonical SMILES for (E)-1-[chloro-[(E)-hept-1-enyl]sulfanylphosphoryl]oxyhept-1-ene is CCCCC/C=C/OP(=O)(Cl)S/C=C/CCCCC.
What is the InChIKey of (E)-1-[chloro-[(E)-hept-1-enyl]sulfanylphosphoryl]oxyhept-1-ene?
The InChIKey is NQRSFFGNQVFBOV-PHEQNACWSA-N. The full InChI is InChI=1S/C14H26ClO2PS/c1-3-5-7-9-11-13-17-18(15,16)19-14-12-10-8-6-4-2/h11-14H,3-10H2,1-2H3/b13-11+,14-12+.
What are the key properties of (E)-1-[chloro-[(E)-hept-1-enyl]sulfanylphosphoryl]oxyhept-1-ene?
(E)-1-[chloro-[(E)-hept-1-enyl]sulfanylphosphoryl]oxyhept-1-ene has a molecular weight of 324.85 g/mol, XLogP of 7.27, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[chloro-[(E)-hept-1-enyl]sulfanylphosphoryl]oxyhept-1-ene is sourced from PubChem (CID 87901447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).