(1-dodecylsulfanyl-2-hydroxypropan-2-yl)phosphonic acid

C15H33O4PS — CID 57064211

IUPAC(1-dodecylsulfanyl-2-hydroxypropan-2-yl)phosphonic acid
SMILESCCCCCCCCCCCCSCC(C)(O)P(=O)(O)O
InChIInChI=1S/C15H33O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-21-14-15(2,16)20(17,18)19/h16H,3-14H2,1-2H3,(H2,17,18,19)
InChIKeyMBWMJYZFKGZUGT-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.53
Rot. Bonds14

About (1-dodecylsulfanyl-2-hydroxypropan-2-yl)phosphonic acid

(1-dodecylsulfanyl-2-hydroxypropan-2-yl)phosphonic acid (PubChem CID 57064211) has the molecular formula C15H33O4PS and a molecular weight of 340.47 g/mol. Its IUPAC name is (1-dodecylsulfanyl-2-hydroxypropan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(1-dodecylsulfanyl-2-hydroxypropan-2-yl)phosphonic acid
PubChem CID57064211
Molecular FormulaC15H33O4PS
Molecular Weight340.47 g/mol
Exact Mass340.18
IUPAC Name(1-dodecylsulfanyl-2-hydroxypropan-2-yl)phosphonic acid
SMILESCCCCCCCCCCCCSCC(C)(O)P(=O)(O)O
InChIInChI=1S/C15H33O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-21-14-15(2,16)20(17,18)19/h16H,3-14H2,1-2H3,(H2,17,18,19)
InChIKeyMBWMJYZFKGZUGT-UHFFFAOYSA-N
XLogP4.53
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-dioctoxyphosphoryl-1-dodecylsulfanylpropan-2-ol
CID 19428705
bis(1-ethylsulfanyloctane);phosphoric acid
CID 87835003
bis(1-ethylsulfanylhexadecane);phosphoric acid
CID 87835092
1-(2,2-dimethylpropylsulfanyl)pentadecane
CID 54178193
(3-hexadecylsulfanyl-2-methoxy-2-methylpropyl) dihydrogen phosphate
CID 88719949
2-octadecylsulfanylethylphosphonic acid
CID 71424321
bis(4-dodecylsulfanylbutyl) hydrogen phosphate
CID 142701976
1-heptylsulfanyl-2-methylpropan-2-amine
CID 66228782
decylsulfanylphosphonic acid
CID 21217457
1-hexylsulfanyltetradecane
CID 87077491
1-octadecylsulfanyloctacosane
CID 87077538
1-nonylsulfanyldodecane
CID 87077738

Frequently Asked Questions

What is the IUPAC name of (1-dodecylsulfanyl-2-hydroxypropan-2-yl)phosphonic acid?
The IUPAC name of (1-dodecylsulfanyl-2-hydroxypropan-2-yl)phosphonic acid (CID 57064211) is (1-dodecylsulfanyl-2-hydroxypropan-2-yl)phosphonic acid.
What is the SMILES notation for (1-dodecylsulfanyl-2-hydroxypropan-2-yl)phosphonic acid?
The canonical SMILES for (1-dodecylsulfanyl-2-hydroxypropan-2-yl)phosphonic acid is CCCCCCCCCCCCSCC(C)(O)P(=O)(O)O.
What is the InChIKey of (1-dodecylsulfanyl-2-hydroxypropan-2-yl)phosphonic acid?
The InChIKey is MBWMJYZFKGZUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-21-14-15(2,16)20(17,18)19/h16H,3-14H2,1-2H3,(H2,17,18,19).
What are the key properties of (1-dodecylsulfanyl-2-hydroxypropan-2-yl)phosphonic acid?
(1-dodecylsulfanyl-2-hydroxypropan-2-yl)phosphonic acid has a molecular weight of 340.47 g/mol, XLogP of 4.53, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dodecylsulfanyl-2-hydroxypropan-2-yl)phosphonic acid is sourced from PubChem (CID 57064211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).