[(1S,2R,4S,5S)-2,3,4-tris(3-ethylsulfonylpropoxy)-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate

C21H45O21P3S3 — CID 87477569

IUPAC[(1S,2R,4S,5S)-2,3,4-tris(3-ethylsulfonylpropoxy)-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate
SMILESCCS(=O)(=O)CCCOC1[C@@H](OCCCS(=O)(=O)CC)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OCCCS(=O)(=O)CC
InChIInChI=1S/C21H45O21P3S3/c1-4-46(31,32)13-7-10-37-16-17(38-11-8-14-47(33,34)5-2)19(40-43(22,23)24)21(42-45(28,29)30)20(41-44(25,26)27)18(16)39-12-9-15-48(35,36)6-3/h16-21H,4-15H2,1-3H3,(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t16?,17-,18+,19-,20-,21?/m0/s1
InChIKeyTUUVIKZHUDKARN-UDDZGBILSA-N
MW822.69 g/mol
LogP-0.94
Rot. Bonds24

About [(1S,2R,4S,5S)-2,3,4-tris(3-ethylsulfonylpropoxy)-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate

[(1S,2R,4S,5S)-2,3,4-tris(3-ethylsulfonylpropoxy)-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate (PubChem CID 87477569) has the molecular formula C21H45O21P3S3 and a molecular weight of 822.69 g/mol. Its IUPAC name is [(1S,2R,4S,5S)-2,3,4-tris(3-ethylsulfonylpropoxy)-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1S,2R,4S,5S)-2,3,4-tris(3-ethylsulfonylpropoxy)-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate
PubChem CID87477569
Molecular FormulaC21H45O21P3S3
Molecular Weight822.69 g/mol
Exact Mass822.08
IUPAC Name[(1S,2R,4S,5S)-2,3,4-tris(3-ethylsulfonylpropoxy)-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate
SMILESCCS(=O)(=O)CCCOC1[C@@H](OCCCS(=O)(=O)CC)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OCCCS(=O)(=O)CC
InChIInChI=1S/C21H45O21P3S3/c1-4-46(31,32)13-7-10-37-16-17(38-11-8-14-47(33,34)5-2)19(40-43(22,23)24)21(42-45(28,29)30)20(41-44(25,26)27)18(16)39-12-9-15-48(35,36)6-3/h16-21H,4-15H2,1-3H3,(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t16?,17-,18+,19-,20-,21?/m0/s1
InChIKeyTUUVIKZHUDKARN-UDDZGBILSA-N
XLogP-0.94
TPSA330.39 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.69
LogP ≤ 5-0.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5S)-2,3,4-tris(3-ethylsulfonylpropoxy)-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate?
The IUPAC name of [(1S,2R,4S,5S)-2,3,4-tris(3-ethylsulfonylpropoxy)-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate (CID 87477569) is [(1S,2R,4S,5S)-2,3,4-tris(3-ethylsulfonylpropoxy)-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [(1S,2R,4S,5S)-2,3,4-tris(3-ethylsulfonylpropoxy)-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate?
The canonical SMILES for [(1S,2R,4S,5S)-2,3,4-tris(3-ethylsulfonylpropoxy)-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate is CCS(=O)(=O)CCCOC1[C@@H](OCCCS(=O)(=O)CC)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1OCCCS(=O)(=O)CC.
What is the InChIKey of [(1S,2R,4S,5S)-2,3,4-tris(3-ethylsulfonylpropoxy)-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate?
The InChIKey is TUUVIKZHUDKARN-UDDZGBILSA-N. The full InChI is InChI=1S/C21H45O21P3S3/c1-4-46(31,32)13-7-10-37-16-17(38-11-8-14-47(33,34)5-2)19(40-43(22,23)24)21(42-45(28,29)30)20(41-44(25,26)27)18(16)39-12-9-15-48(35,36)6-3/h16-21H,4-15H2,1-3H3,(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t16?,17-,18+,19-,20-,21?/m0/s1.
What are the key properties of [(1S,2R,4S,5S)-2,3,4-tris(3-ethylsulfonylpropoxy)-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate?
[(1S,2R,4S,5S)-2,3,4-tris(3-ethylsulfonylpropoxy)-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate has a molecular weight of 822.69 g/mol, XLogP of -0.94, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5S)-2,3,4-tris(3-ethylsulfonylpropoxy)-5,6-diphosphonooxycyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 87477569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).