chloro-[(3S)-hexa-1,5-dien-3-yl]oxyphosphinic acid

C6H10ClO3P — CID 88734634

IUPACchloro-[(3S)-hexa-1,5-dien-3-yl]oxyphosphinic acid
SMILESC=CC[C@@H](C=C)OP(=O)(O)Cl
InChIInChI=1S/C6H10ClO3P/c1-3-5-6(4-2)10-11(7,8)9/h3-4,6H,1-2,5H2,(H,8,9)/t6-/m1/s1
InChIKeyJMCHQSSNVQSIAI-ZCFIWIBFSA-N
MW196.57 g/mol
LogP2.47
Rot. Bonds5

About chloro-[(3S)-hexa-1,5-dien-3-yl]oxyphosphinic acid

chloro-[(3S)-hexa-1,5-dien-3-yl]oxyphosphinic acid (PubChem CID 88734634) has the molecular formula C6H10ClO3P and a molecular weight of 196.57 g/mol. Its IUPAC name is chloro-[(3S)-hexa-1,5-dien-3-yl]oxyphosphinic acid.

Molecular Properties

Compound Namechloro-[(3S)-hexa-1,5-dien-3-yl]oxyphosphinic acid
PubChem CID88734634
Molecular FormulaC6H10ClO3P
Molecular Weight196.57 g/mol
Exact Mass196.01
IUPAC Namechloro-[(3S)-hexa-1,5-dien-3-yl]oxyphosphinic acid
SMILESC=CC[C@@H](C=C)OP(=O)(O)Cl
InChIInChI=1S/C6H10ClO3P/c1-3-5-6(4-2)10-11(7,8)9/h3-4,6H,1-2,5H2,(H,8,9)/t6-/m1/s1
InChIKeyJMCHQSSNVQSIAI-ZCFIWIBFSA-N
XLogP2.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.57
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Difluorophosphoryloxyhexa-1,5-diene
CID 166519656
1,1-Difluorohexa-1,5-dien-3-yl dihydrogen phosphate
CID 175386377
But-3-en-2-yl dihydrogen phosphate
CID 20078797
Pent-4-en-2-yl dihydrogen phosphate
CID 21344880
But-3-en-2-yloxy-hydroxy-oxophosphanium
CID 22756511
But-3-enoxy(chloro)phosphinic acid
CID 57266904
But-3-enoxy-hydroxy-oxophosphanium
CID 87068325
But-3-en-2-yloxy(methyl)phosphinic acid
CID 87156049
Bis(hexa-1,5-dien-3-yl) hydrogen phosphate
CID 87233492
Hexa-1,5-dien-3-yl dihydrogen phosphate
CID 87318622
Bromomethyl(hexa-1,5-dien-3-yloxy)phosphinic acid
CID 87620736
Hexa-1,5-dien-3-yl dihydrogen phosphite
CID 87738765

Frequently Asked Questions

What is the IUPAC name of chloro-[(3S)-hexa-1,5-dien-3-yl]oxyphosphinic acid?
The IUPAC name of chloro-[(3S)-hexa-1,5-dien-3-yl]oxyphosphinic acid (CID 88734634) is chloro-[(3S)-hexa-1,5-dien-3-yl]oxyphosphinic acid.
What is the SMILES notation for chloro-[(3S)-hexa-1,5-dien-3-yl]oxyphosphinic acid?
The canonical SMILES for chloro-[(3S)-hexa-1,5-dien-3-yl]oxyphosphinic acid is C=CC[C@@H](C=C)OP(=O)(O)Cl.
What is the InChIKey of chloro-[(3S)-hexa-1,5-dien-3-yl]oxyphosphinic acid?
The InChIKey is JMCHQSSNVQSIAI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H10ClO3P/c1-3-5-6(4-2)10-11(7,8)9/h3-4,6H,1-2,5H2,(H,8,9)/t6-/m1/s1.
What are the key properties of chloro-[(3S)-hexa-1,5-dien-3-yl]oxyphosphinic acid?
chloro-[(3S)-hexa-1,5-dien-3-yl]oxyphosphinic acid has a molecular weight of 196.57 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[(3S)-hexa-1,5-dien-3-yl]oxyphosphinic acid is sourced from PubChem (CID 88734634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).