[(1R,2R,3R,4R,5R,6S)-2-dihydroxyphosphinothioyloxy-3,4,5,6-tetrasulfooxycyclohexyl]oxy-sulfanylphosphinic acid

C6H14O22P2S6 — CID 129216949

IUPAC[(1R,2R,3R,4R,5R,6S)-2-dihydroxyphosphinothioyloxy-3,4,5,6-tetrasulfooxycyclohexyl]oxy-sulfanylphosphinic acid
SMILESO=P(O)(S)O[C@@H]1[C@@H](OP(O)(O)=S)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C6H14O22P2S6/c7-29(8,31)23-1-2(24-30(9,10)32)4(26-34(14,15)16)6(28-36(20,21)22)5(27-35(17,18)19)3(1)25-33(11,12)13/h1-6H,(H2,7,8,31)(H2,9,10,32)(H,11,12,13)(H,14,15,16)(H,17,18,19)(H,20,21,22)/t1-,2-,3-,4+,5-,6-/m1/s1
InChIKeyAUTMTQGXPWVTJN-XCMZKKERSA-N
MW692.51 g/mol
LogP-3.24
Rot. Bonds12

About [(1R,2R,3R,4R,5R,6S)-2-dihydroxyphosphinothioyloxy-3,4,5,6-tetrasulfooxycyclohexyl]oxy-sulfanylphosphinic acid

[(1R,2R,3R,4R,5R,6S)-2-dihydroxyphosphinothioyloxy-3,4,5,6-tetrasulfooxycyclohexyl]oxy-sulfanylphosphinic acid (PubChem CID 129216949) has the molecular formula C6H14O22P2S6 and a molecular weight of 692.51 g/mol. Its IUPAC name is [(1R,2R,3R,4R,5R,6S)-2-dihydroxyphosphinothioyloxy-3,4,5,6-tetrasulfooxycyclohexyl]oxy-sulfanylphosphinic acid.

Molecular Properties

Compound Name[(1R,2R,3R,4R,5R,6S)-2-dihydroxyphosphinothioyloxy-3,4,5,6-tetrasulfooxycyclohexyl]oxy-sulfanylphosphinic acid
PubChem CID129216949
Molecular FormulaC6H14O22P2S6
Molecular Weight692.51 g/mol
Exact Mass691.78
IUPAC Name[(1R,2R,3R,4R,5R,6S)-2-dihydroxyphosphinothioyloxy-3,4,5,6-tetrasulfooxycyclohexyl]oxy-sulfanylphosphinic acid
SMILESO=P(O)(S)O[C@@H]1[C@@H](OP(O)(O)=S)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C6H14O22P2S6/c7-29(8,31)23-1-2(24-30(9,10)32)4(26-34(14,15)16)6(28-36(20,21)22)5(27-35(17,18)19)3(1)25-33(11,12)13/h1-6H,(H2,7,8,31)(H2,9,10,32)(H,11,12,13)(H,14,15,16)(H,17,18,19)(H,20,21,22)/t1-,2-,3-,4+,5-,6-/m1/s1
InChIKeyAUTMTQGXPWVTJN-XCMZKKERSA-N
XLogP-3.24
TPSA350.62 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.51
LogP ≤ 5-3.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R,5R,6S)-2-dihydroxyphosphinothioyloxy-3,4,5,6-tetrasulfooxycyclohexyl]oxy-sulfanylphosphinic acid?
The IUPAC name of [(1R,2R,3R,4R,5R,6S)-2-dihydroxyphosphinothioyloxy-3,4,5,6-tetrasulfooxycyclohexyl]oxy-sulfanylphosphinic acid (CID 129216949) is [(1R,2R,3R,4R,5R,6S)-2-dihydroxyphosphinothioyloxy-3,4,5,6-tetrasulfooxycyclohexyl]oxy-sulfanylphosphinic acid.
What is the SMILES notation for [(1R,2R,3R,4R,5R,6S)-2-dihydroxyphosphinothioyloxy-3,4,5,6-tetrasulfooxycyclohexyl]oxy-sulfanylphosphinic acid?
The canonical SMILES for [(1R,2R,3R,4R,5R,6S)-2-dihydroxyphosphinothioyloxy-3,4,5,6-tetrasulfooxycyclohexyl]oxy-sulfanylphosphinic acid is O=P(O)(S)O[C@@H]1[C@@H](OP(O)(O)=S)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O.
What is the InChIKey of [(1R,2R,3R,4R,5R,6S)-2-dihydroxyphosphinothioyloxy-3,4,5,6-tetrasulfooxycyclohexyl]oxy-sulfanylphosphinic acid?
The InChIKey is AUTMTQGXPWVTJN-XCMZKKERSA-N. The full InChI is InChI=1S/C6H14O22P2S6/c7-29(8,31)23-1-2(24-30(9,10)32)4(26-34(14,15)16)6(28-36(20,21)22)5(27-35(17,18)19)3(1)25-33(11,12)13/h1-6H,(H2,7,8,31)(H2,9,10,32)(H,11,12,13)(H,14,15,16)(H,17,18,19)(H,20,21,22)/t1-,2-,3-,4+,5-,6-/m1/s1.
What are the key properties of [(1R,2R,3R,4R,5R,6S)-2-dihydroxyphosphinothioyloxy-3,4,5,6-tetrasulfooxycyclohexyl]oxy-sulfanylphosphinic acid?
[(1R,2R,3R,4R,5R,6S)-2-dihydroxyphosphinothioyloxy-3,4,5,6-tetrasulfooxycyclohexyl]oxy-sulfanylphosphinic acid has a molecular weight of 692.51 g/mol, XLogP of -3.24, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R,5R,6S)-2-dihydroxyphosphinothioyloxy-3,4,5,6-tetrasulfooxycyclohexyl]oxy-sulfanylphosphinic acid is sourced from PubChem (CID 129216949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).