(3-hexadecylsulfanylcyclohexyl) dihydrogen phosphate

C22H45O4PS — CID 70508841

IUPAC(3-hexadecylsulfanylcyclohexyl) dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCSC1CCCC(OP(=O)(O)O)C1
InChIInChI=1S/C22H45O4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-22-18-16-17-21(20-22)26-27(23,24)25/h21-22H,2-20H2,1H3,(H2,23,24,25)
InChIKeySPCQQXIQKUWEGH-UHFFFAOYSA-N
MW436.64 g/mol
LogP7.62
Rot. Bonds18

About (3-hexadecylsulfanylcyclohexyl) dihydrogen phosphate

(3-hexadecylsulfanylcyclohexyl) dihydrogen phosphate (PubChem CID 70508841) has the molecular formula C22H45O4PS and a molecular weight of 436.64 g/mol. Its IUPAC name is (3-hexadecylsulfanylcyclohexyl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-hexadecylsulfanylcyclohexyl) dihydrogen phosphate
PubChem CID70508841
Molecular FormulaC22H45O4PS
Molecular Weight436.64 g/mol
Exact Mass436.28
IUPAC Name(3-hexadecylsulfanylcyclohexyl) dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCSC1CCCC(OP(=O)(O)O)C1
InChIInChI=1S/C22H45O4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-22-18-16-17-21(20-22)26-27(23,24)25/h21-22H,2-20H2,1H3,(H2,23,24,25)
InChIKeySPCQQXIQKUWEGH-UHFFFAOYSA-N
XLogP7.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.62
H-Bond Donors ≤ 52
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

hexylsulfanylcyclopentane
CID 534970
octadecylsulfanylcyclohexane
CID 19905552
nonylsulfanylcyclohexane
CID 14783593
octylsulfanylcycloheptane
CID 70441156
3-(3-methoxycyclohexyl)sulfanylpropan-1-amine
CID 66219282
4-heptylsulfanylcyclohexan-1-one
CID 138676567
cyclohexyloxy(dodecyl)phosphinic acid
CID 174792280
cyclohexyloxy-decylsulfanyl-hydroxy-sulfanylidene-λ5-phosphane
CID 21217479
butylsulfanylcycloheptane
CID 14970942
cyclohexane;phosphoric acid;bis(tetradecane)
CID 175142531
cyclohexyl nonyl hydrogen phosphate
CID 163645473
decane;phosphono dihydrogen phosphate
CID 157375636

Frequently Asked Questions

What is the IUPAC name of (3-hexadecylsulfanylcyclohexyl) dihydrogen phosphate?
The IUPAC name of (3-hexadecylsulfanylcyclohexyl) dihydrogen phosphate (CID 70508841) is (3-hexadecylsulfanylcyclohexyl) dihydrogen phosphate.
What is the SMILES notation for (3-hexadecylsulfanylcyclohexyl) dihydrogen phosphate?
The canonical SMILES for (3-hexadecylsulfanylcyclohexyl) dihydrogen phosphate is CCCCCCCCCCCCCCCCSC1CCCC(OP(=O)(O)O)C1.
What is the InChIKey of (3-hexadecylsulfanylcyclohexyl) dihydrogen phosphate?
The InChIKey is SPCQQXIQKUWEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45O4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-22-18-16-17-21(20-22)26-27(23,24)25/h21-22H,2-20H2,1H3,(H2,23,24,25).
What are the key properties of (3-hexadecylsulfanylcyclohexyl) dihydrogen phosphate?
(3-hexadecylsulfanylcyclohexyl) dihydrogen phosphate has a molecular weight of 436.64 g/mol, XLogP of 7.62, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecylsulfanylcyclohexyl) dihydrogen phosphate is sourced from PubChem (CID 70508841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).