11-sulfanyldodecylphosphonic acid

C12H27O3PS — CID 171475657

IUPAC11-sulfanyldodecylphosphonic acid
SMILESCC(S)CCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C12H27O3PS/c1-12(17)10-8-6-4-2-3-5-7-9-11-16(13,14)15/h12,17H,2-11H2,1H3,(H2,13,14,15)
InChIKeyMHJFMPTYWRMTAM-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.99
Rot. Bonds11

About 11-sulfanyldodecylphosphonic acid

11-sulfanyldodecylphosphonic acid (PubChem CID 171475657) has the molecular formula C12H27O3PS and a molecular weight of 282.39 g/mol. Its IUPAC name is 11-sulfanyldodecylphosphonic acid.

Molecular Properties

Compound Name11-sulfanyldodecylphosphonic acid
PubChem CID171475657
Molecular FormulaC12H27O3PS
Molecular Weight282.39 g/mol
Exact Mass282.14
IUPAC Name11-sulfanyldodecylphosphonic acid
SMILESCC(S)CCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C12H27O3PS/c1-12(17)10-8-6-4-2-3-5-7-9-11-16(13,14)15/h12,17H,2-11H2,1H3,(H2,13,14,15)
InChIKeyMHJFMPTYWRMTAM-UHFFFAOYSA-N
XLogP3.99
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.99
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

5-phosphonopentylphosphonic acid
CID 2773804
tridecane-2,12-dithiol
CID 118018691
(5-butan-2-yl-6-methyloctyl)phosphonic acid
CID 174825181
24-sulfanyltetracosylphosphonic acid
CID 87685471
7-sulfanylheptylphosphonic acid
CID 87685663
hexylphosphonic acid;octylphosphonic acid
CID 155346901
2,17-dimethyloctadecan-9-ylphosphonic acid
CID 54179333
dodecylphosphonic acid;phosphoric acid
CID 88779225
octadecylphosphonic acid;zirconium
CID 87308115
CID 86733794
CID 86733794
nonane-1,8-dithiol
CID 151049978
potassium;hexadecylphosphonic acid;hydride
CID 175356287

Frequently Asked Questions

What is the IUPAC name of 11-sulfanyldodecylphosphonic acid?
The IUPAC name of 11-sulfanyldodecylphosphonic acid (CID 171475657) is 11-sulfanyldodecylphosphonic acid.
What is the SMILES notation for 11-sulfanyldodecylphosphonic acid?
The canonical SMILES for 11-sulfanyldodecylphosphonic acid is CC(S)CCCCCCCCCCP(=O)(O)O.
What is the InChIKey of 11-sulfanyldodecylphosphonic acid?
The InChIKey is MHJFMPTYWRMTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O3PS/c1-12(17)10-8-6-4-2-3-5-7-9-11-16(13,14)15/h12,17H,2-11H2,1H3,(H2,13,14,15).
What are the key properties of 11-sulfanyldodecylphosphonic acid?
11-sulfanyldodecylphosphonic acid has a molecular weight of 282.39 g/mol, XLogP of 3.99, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-sulfanyldodecylphosphonic acid is sourced from PubChem (CID 171475657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).