S-[3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanoyl]sulfanyl 3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanethioate

C22H28O8P2S2 — CID 145166399

IUPACS-[3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanoyl]sulfanyl 3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanethioate
SMILESCC(C)(CC(=O)SSC(=O)CC(C)(C)c1ccccc1OP(O)O)c1ccccc1OP(O)O
InChIInChI=1S/C22H28O8P2S2/c1-21(2,15-9-5-7-11-17(15)29-31(25)26)13-19(23)33-34-20(24)14-22(3,4)16-10-6-8-12-18(16)30-32(27)28/h5-12,25-28H,13-14H2,1-4H3
InChIKeyVQRWWLJZXJQZBH-UHFFFAOYSA-N
MW546.54 g/mol
LogP5.34
Rot. Bonds10

About S-[3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanoyl]sulfanyl 3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanethioate

S-[3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanoyl]sulfanyl 3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanethioate (PubChem CID 145166399) has the molecular formula C22H28O8P2S2 and a molecular weight of 546.54 g/mol. Its IUPAC name is S-[3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanoyl]sulfanyl 3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanethioate.

Molecular Properties

Compound NameS-[3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanoyl]sulfanyl 3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanethioate
PubChem CID145166399
Molecular FormulaC22H28O8P2S2
Molecular Weight546.54 g/mol
Exact Mass546.07
IUPAC NameS-[3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanoyl]sulfanyl 3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanethioate
SMILESCC(C)(CC(=O)SSC(=O)CC(C)(C)c1ccccc1OP(O)O)c1ccccc1OP(O)O
InChIInChI=1S/C22H28O8P2S2/c1-21(2,15-9-5-7-11-17(15)29-31(25)26)13-19(23)33-34-20(24)14-22(3,4)16-10-6-8-12-18(16)30-32(27)28/h5-12,25-28H,13-14H2,1-4H3
InChIKeyVQRWWLJZXJQZBH-UHFFFAOYSA-N
XLogP5.34
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.54
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoyl]sulfanyl 3-methyl-3-(2-phosphonooxyphenyl)butanethioate
CID 134472806
(2-tritylphenyl) dihydrogen phosphite
CID 175343429
3-(2-ethoxyphenyl)-3-methylbutanoic acid
CID 81003890
4-(2-ethoxyphenyl)-4-methylpentan-2-one
CID 64717616
[2-(1,1-diphenyloctyl)phenyl] dihydrogen phosphite
CID 175096333
3-(2-acetyloxyphenyl)-3-methylbutanethioate
CID 140866918
[2-[15-(2-dihydroxyphosphanyloxyphenyl)-14,14-di(tridecyl)nonacosan-15-yl]phenyl] dihydrogen phosphite
CID 54144706
(2-tert-butylphenyl) dihydroxyphosphanyl hydrogen phosphite
CID 154036014
4-[2-(2-methoxyethoxy)phenyl]-4-methylpentan-2-one
CID 113438517
[2,4-bis(2-methylbutan-2-yl)phenyl] dihydrogen phosphite
CID 19899887
sodium 3-(2-acetyloxyphenyl)-3-methylbutanethioate
CID 158153918
[2-(2-methyl-4-oxo-4-sulfanylbutan-2-yl)phenyl] phosphate
CID 145166409

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanoyl]sulfanyl 3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanethioate?
The IUPAC name of S-[3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanoyl]sulfanyl 3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanethioate (CID 145166399) is S-[3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanoyl]sulfanyl 3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanethioate.
What is the SMILES notation for S-[3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanoyl]sulfanyl 3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanethioate?
The canonical SMILES for S-[3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanoyl]sulfanyl 3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanethioate is CC(C)(CC(=O)SSC(=O)CC(C)(C)c1ccccc1OP(O)O)c1ccccc1OP(O)O.
What is the InChIKey of S-[3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanoyl]sulfanyl 3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanethioate?
The InChIKey is VQRWWLJZXJQZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O8P2S2/c1-21(2,15-9-5-7-11-17(15)29-31(25)26)13-19(23)33-34-20(24)14-22(3,4)16-10-6-8-12-18(16)30-32(27)28/h5-12,25-28H,13-14H2,1-4H3.
What are the key properties of S-[3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanoyl]sulfanyl 3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanethioate?
S-[3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanoyl]sulfanyl 3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanethioate has a molecular weight of 546.54 g/mol, XLogP of 5.34, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanoyl]sulfanyl 3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanethioate is sourced from PubChem (CID 145166399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).