[2-methyl-4-[4-(3-methyl-3-phosphonooxybutyl)sulfanylphenyl]sulfanylbutan-2-yl] dihydrogen phosphate

C16H28O8P2S2 — CID 10140300

IUPAC[2-methyl-4-[4-(3-methyl-3-phosphonooxybutyl)sulfanylphenyl]sulfanylbutan-2-yl] dihydrogen phosphate
SMILESCC(C)(CCSc1ccc(SCCC(C)(C)OP(=O)(O)O)cc1)OP(=O)(O)O
InChIInChI=1S/C16H28O8P2S2/c1-15(2,23-25(17,18)19)9-11-27-13-5-7-14(8-6-13)28-12-10-16(3,4)24-26(20,21)22/h5-8H,9-12H2,1-4H3,(H2,17,18,19)(H2,20,21,22)
InChIKeyLMLNMOWRUZGOAP-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.43
Rot. Bonds12

About [2-methyl-4-[4-(3-methyl-3-phosphonooxybutyl)sulfanylphenyl]sulfanylbutan-2-yl] dihydrogen phosphate

[2-methyl-4-[4-(3-methyl-3-phosphonooxybutyl)sulfanylphenyl]sulfanylbutan-2-yl] dihydrogen phosphate (PubChem CID 10140300) has the molecular formula C16H28O8P2S2 and a molecular weight of 474.47 g/mol. Its IUPAC name is [2-methyl-4-[4-(3-methyl-3-phosphonooxybutyl)sulfanylphenyl]sulfanylbutan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-methyl-4-[4-(3-methyl-3-phosphonooxybutyl)sulfanylphenyl]sulfanylbutan-2-yl] dihydrogen phosphate
PubChem CID10140300
Molecular FormulaC16H28O8P2S2
Molecular Weight474.47 g/mol
Exact Mass474.07
IUPAC Name[2-methyl-4-[4-(3-methyl-3-phosphonooxybutyl)sulfanylphenyl]sulfanylbutan-2-yl] dihydrogen phosphate
SMILESCC(C)(CCSc1ccc(SCCC(C)(C)OP(=O)(O)O)cc1)OP(=O)(O)O
InChIInChI=1S/C16H28O8P2S2/c1-15(2,23-25(17,18)19)9-11-27-13-5-7-14(8-6-13)28-12-10-16(3,4)24-26(20,21)22/h5-8H,9-12H2,1-4H3,(H2,17,18,19)(H2,20,21,22)
InChIKeyLMLNMOWRUZGOAP-UHFFFAOYSA-N
XLogP4.43
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[4-(3-methyl-3-phosphonooxybutyl)sulfanylphenyl]sulfanylbutan-2-yl] dihydrogen phosphate?
The IUPAC name of [2-methyl-4-[4-(3-methyl-3-phosphonooxybutyl)sulfanylphenyl]sulfanylbutan-2-yl] dihydrogen phosphate (CID 10140300) is [2-methyl-4-[4-(3-methyl-3-phosphonooxybutyl)sulfanylphenyl]sulfanylbutan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [2-methyl-4-[4-(3-methyl-3-phosphonooxybutyl)sulfanylphenyl]sulfanylbutan-2-yl] dihydrogen phosphate?
The canonical SMILES for [2-methyl-4-[4-(3-methyl-3-phosphonooxybutyl)sulfanylphenyl]sulfanylbutan-2-yl] dihydrogen phosphate is CC(C)(CCSc1ccc(SCCC(C)(C)OP(=O)(O)O)cc1)OP(=O)(O)O.
What is the InChIKey of [2-methyl-4-[4-(3-methyl-3-phosphonooxybutyl)sulfanylphenyl]sulfanylbutan-2-yl] dihydrogen phosphate?
The InChIKey is LMLNMOWRUZGOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O8P2S2/c1-15(2,23-25(17,18)19)9-11-27-13-5-7-14(8-6-13)28-12-10-16(3,4)24-26(20,21)22/h5-8H,9-12H2,1-4H3,(H2,17,18,19)(H2,20,21,22).
What are the key properties of [2-methyl-4-[4-(3-methyl-3-phosphonooxybutyl)sulfanylphenyl]sulfanylbutan-2-yl] dihydrogen phosphate?
[2-methyl-4-[4-(3-methyl-3-phosphonooxybutyl)sulfanylphenyl]sulfanylbutan-2-yl] dihydrogen phosphate has a molecular weight of 474.47 g/mol, XLogP of 4.43, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[4-(3-methyl-3-phosphonooxybutyl)sulfanylphenyl]sulfanylbutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 10140300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).