7-sulfanylheptylphosphonic acid

C7H17O3PS — CID 87685663

IUPAC7-sulfanylheptylphosphonic acid
SMILESO=P(O)(O)CCCCCCCS
InChIInChI=1S/C7H17O3PS/c8-11(9,10)6-4-2-1-3-5-7-12/h12H,1-7H2,(H2,8,9,10)
InChIKeyFQCGIKXEDPLRME-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.04
Rot. Bonds7

About 7-sulfanylheptylphosphonic acid

7-sulfanylheptylphosphonic acid (PubChem CID 87685663) has the molecular formula C7H17O3PS and a molecular weight of 212.25 g/mol. Its IUPAC name is 7-sulfanylheptylphosphonic acid.

Molecular Properties

Compound Name7-sulfanylheptylphosphonic acid
PubChem CID87685663
Molecular FormulaC7H17O3PS
Molecular Weight212.25 g/mol
Exact Mass212.06
IUPAC Name7-sulfanylheptylphosphonic acid
SMILESO=P(O)(O)CCCCCCCS
InChIInChI=1S/C7H17O3PS/c8-11(9,10)6-4-2-1-3-5-7-12/h12H,1-7H2,(H2,8,9,10)
InChIKeyFQCGIKXEDPLRME-UHFFFAOYSA-N
XLogP2.04
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

24-sulfanyltetracosylphosphonic acid
CID 87685471
5-phosphonopentylphosphonic acid
CID 2773804
38-bromooctatriacontylphosphonic acid
CID 87683541
19-bromononadecylphosphonic acid
CID 87687011
17-iodoheptadecylphosphonic acid
CID 87684337
27-bromoheptacosylphosphonic acid
CID 87683484
11-bromoundecylphosphonic acid
CID 87683960
26-bromohexacosylphosphonic acid
CID 87681118
hexylphosphonic acid;octylphosphonic acid
CID 155346901
5-bromopentylphosphonic acid
CID 22708594
10-iododecylphosphonic acid
CID 87686645
7-iodoheptylphosphonic acid
CID 87684767

Frequently Asked Questions

What is the IUPAC name of 7-sulfanylheptylphosphonic acid?
The IUPAC name of 7-sulfanylheptylphosphonic acid (CID 87685663) is 7-sulfanylheptylphosphonic acid.
What is the SMILES notation for 7-sulfanylheptylphosphonic acid?
The canonical SMILES for 7-sulfanylheptylphosphonic acid is O=P(O)(O)CCCCCCCS.
What is the InChIKey of 7-sulfanylheptylphosphonic acid?
The InChIKey is FQCGIKXEDPLRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17O3PS/c8-11(9,10)6-4-2-1-3-5-7-12/h12H,1-7H2,(H2,8,9,10).
What are the key properties of 7-sulfanylheptylphosphonic acid?
7-sulfanylheptylphosphonic acid has a molecular weight of 212.25 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-sulfanylheptylphosphonic acid is sourced from PubChem (CID 87685663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).