(3-phenyl-5-sulfanylpentyl) dihydrogen phosphate

C11H17O4PS — CID 173475510

IUPAC(3-phenyl-5-sulfanylpentyl) dihydrogen phosphate
SMILESO=P(O)(O)OCCC(CCS)c1ccccc1
InChIInChI=1S/C11H17O4PS/c12-16(13,14)15-8-6-11(7-9-17)10-4-2-1-3-5-10/h1-5,11,17H,6-9H2,(H2,12,13,14)
InChIKeyXOQYTFAPTXUOFP-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.59
Rot. Bonds7

About (3-phenyl-5-sulfanylpentyl) dihydrogen phosphate

(3-phenyl-5-sulfanylpentyl) dihydrogen phosphate (PubChem CID 173475510) has the molecular formula C11H17O4PS and a molecular weight of 276.29 g/mol. Its IUPAC name is (3-phenyl-5-sulfanylpentyl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-phenyl-5-sulfanylpentyl) dihydrogen phosphate
PubChem CID173475510
Molecular FormulaC11H17O4PS
Molecular Weight276.29 g/mol
Exact Mass276.06
IUPAC Name(3-phenyl-5-sulfanylpentyl) dihydrogen phosphate
SMILESO=P(O)(O)OCCC(CCS)c1ccccc1
InChIInChI=1S/C11H17O4PS/c12-16(13,14)15-8-6-11(7-9-17)10-4-2-1-3-5-10/h1-5,11,17H,6-9H2,(H2,12,13,14)
InChIKeyXOQYTFAPTXUOFP-UHFFFAOYSA-N
XLogP2.59
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,6-diphenylhexyl dihydrogen phosphate
CID 139923067
(4-methyl-2-phenylhexyl) dihydrogen phosphate
CID 59746070
2-phenyl-4-phosphorosooxybutan-1-ol
CID 57195519
cumene;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 160847219
[phenyl(phosphonooxy)methyl] dihydrogen phosphate
CID 141454803
2-[2,4,6-tris(1-phenylethyl)phenoxy]ethyl dihydrogen phosphate
CID 22978799
12-phenyldodecyl dihydrogen phosphate
CID 70388670
diphenylmethanamine;phosphoric acid
CID 67153031
9,9-bis(4-propan-2-ylphenyl)nonyl dihydrogen phosphate
CID 162514655
[(3S)-4-acetyloxy-3-phenylbutyl] acetate
CID 100998511
[(3R)-3-phenylpentyl] methanesulfonate
CID 58431268
azanium 3-methylbutyl dihydrogen phosphate
CID 21149534

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-5-sulfanylpentyl) dihydrogen phosphate?
The IUPAC name of (3-phenyl-5-sulfanylpentyl) dihydrogen phosphate (CID 173475510) is (3-phenyl-5-sulfanylpentyl) dihydrogen phosphate.
What is the SMILES notation for (3-phenyl-5-sulfanylpentyl) dihydrogen phosphate?
The canonical SMILES for (3-phenyl-5-sulfanylpentyl) dihydrogen phosphate is O=P(O)(O)OCCC(CCS)c1ccccc1.
What is the InChIKey of (3-phenyl-5-sulfanylpentyl) dihydrogen phosphate?
The InChIKey is XOQYTFAPTXUOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17O4PS/c12-16(13,14)15-8-6-11(7-9-17)10-4-2-1-3-5-10/h1-5,11,17H,6-9H2,(H2,12,13,14).
What are the key properties of (3-phenyl-5-sulfanylpentyl) dihydrogen phosphate?
(3-phenyl-5-sulfanylpentyl) dihydrogen phosphate has a molecular weight of 276.29 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-5-sulfanylpentyl) dihydrogen phosphate is sourced from PubChem (CID 173475510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).