[hexyl(diphenyl)-λ4-sulfanyl]phosphonic acid

C18H25O3PS — CID 91536348

IUPAC[hexyl(diphenyl)-λ4-sulfanyl]phosphonic acid
SMILESCCCCCCS(c1ccccc1)(c1ccccc1)P(=O)(O)O
InChIInChI=1S/C18H25O3PS/c1-2-3-4-11-16-23(22(19,20)21,17-12-7-5-8-13-17)18-14-9-6-10-15-18/h5-10,12-15H,2-4,11,16H2,1H3,(H2,19,20,21)
InChIKeyBQDDOQMFRPAYLQ-UHFFFAOYSA-N
MW352.44 g/mol
LogP5.58
Rot. Bonds8

About [hexyl(diphenyl)-λ4-sulfanyl]phosphonic acid

[hexyl(diphenyl)-λ4-sulfanyl]phosphonic acid (PubChem CID 91536348) has the molecular formula C18H25O3PS and a molecular weight of 352.44 g/mol. Its IUPAC name is [hexyl(diphenyl)-λ4-sulfanyl]phosphonic acid.

Molecular Properties

Compound Name[hexyl(diphenyl)-λ4-sulfanyl]phosphonic acid
PubChem CID91536348
Molecular FormulaC18H25O3PS
Molecular Weight352.44 g/mol
Exact Mass352.13
IUPAC Name[hexyl(diphenyl)-λ4-sulfanyl]phosphonic acid
SMILESCCCCCCS(c1ccccc1)(c1ccccc1)P(=O)(O)O
InChIInChI=1S/C18H25O3PS/c1-2-3-4-11-16-23(22(19,20)21,17-12-7-5-8-13-17)18-14-9-6-10-15-18/h5-10,12-15H,2-4,11,16H2,1H3,(H2,19,20,21)
InChIKeyBQDDOQMFRPAYLQ-UHFFFAOYSA-N
XLogP5.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.44
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

benzenesulfonic acid;nonane
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2-dodecylphenol;phosphoric acid
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tetrasodium;dodecyl benzenesulfonate;hydride;phosphoric acid
CID 173456608
(trioctadecyl-λ4-sulfanyl)phosphonic acid
CID 57215565
sodium;benzenesulfonate;dodecane
CID 23720024
sodium;benzenesulfonic acid;hexadecane
CID 155229592
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
benzenesulfonic acid;octan-1-amine
CID 174942315
benzohydrazide;pentane-1-sulfonamide
CID 67849298
sodium;benzenesulfonic acid;nonanoate
CID 175280756
dodecane;phosphoric acid
CID 88801558
CID 158595082
CID 158595082

Frequently Asked Questions

What is the IUPAC name of [hexyl(diphenyl)-λ4-sulfanyl]phosphonic acid?
The IUPAC name of [hexyl(diphenyl)-λ4-sulfanyl]phosphonic acid (CID 91536348) is [hexyl(diphenyl)-λ4-sulfanyl]phosphonic acid.
What is the SMILES notation for [hexyl(diphenyl)-λ4-sulfanyl]phosphonic acid?
The canonical SMILES for [hexyl(diphenyl)-λ4-sulfanyl]phosphonic acid is CCCCCCS(c1ccccc1)(c1ccccc1)P(=O)(O)O.
What is the InChIKey of [hexyl(diphenyl)-λ4-sulfanyl]phosphonic acid?
The InChIKey is BQDDOQMFRPAYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25O3PS/c1-2-3-4-11-16-23(22(19,20)21,17-12-7-5-8-13-17)18-14-9-6-10-15-18/h5-10,12-15H,2-4,11,16H2,1H3,(H2,19,20,21).
What are the key properties of [hexyl(diphenyl)-λ4-sulfanyl]phosphonic acid?
[hexyl(diphenyl)-λ4-sulfanyl]phosphonic acid has a molecular weight of 352.44 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [hexyl(diphenyl)-λ4-sulfanyl]phosphonic acid is sourced from PubChem (CID 91536348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).