[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2,3-dichloro-N-sulfooxybenzenecarboximidothioate

C13H15Cl2NO9S2 — CID 172953011

IUPAC[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2,3-dichloro-N-sulfooxybenzenecarboximidothioate
SMILESO=S(=O)(O)O/N=C(\S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(Cl)c1Cl
InChIInChI=1S/C13H15Cl2NO9S2/c14-6-3-1-2-5(8(6)15)12(16-25-27(21,22)23)26-13-11(20)10(19)9(18)7(4-17)24-13/h1-3,7,9-11,13,17-20H,4H2,(H,21,22,23)/b16-12-/t7-,9-,10+,11-,13-/m1/s1
InChIKeyXJZIRWADHDNGON-VHWITBMBSA-N
MW464.30 g/mol
LogP0.01
Rot. Bonds5

About [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2,3-dichloro-N-sulfooxybenzenecarboximidothioate

[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2,3-dichloro-N-sulfooxybenzenecarboximidothioate (PubChem CID 172953011) has the molecular formula C13H15Cl2NO9S2 and a molecular weight of 464.30 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2,3-dichloro-N-sulfooxybenzenecarboximidothioate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2,3-dichloro-N-sulfooxybenzenecarboximidothioate
PubChem CID172953011
Molecular FormulaC13H15Cl2NO9S2
Molecular Weight464.30 g/mol
Exact Mass462.96
IUPAC Name[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2,3-dichloro-N-sulfooxybenzenecarboximidothioate
SMILESO=S(=O)(O)O/N=C(\S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(Cl)c1Cl
InChIInChI=1S/C13H15Cl2NO9S2/c14-6-3-1-2-5(8(6)15)12(16-25-27(21,22)23)26-13-11(20)10(19)9(18)7(4-17)24-13/h1-3,7,9-11,13,17-20H,4H2,(H,21,22,23)/b16-12-/t7-,9-,10+,11-,13-/m1/s1
InChIKeyXJZIRWADHDNGON-VHWITBMBSA-N
XLogP0.01
TPSA166.11 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2,3-dichloro-N-sulfooxybenzenecarboximidothioate with MolForge

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Related Compounds

[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-phenyl-N-sulfooxyethanimidothioate
CID 125039907
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyethanimidothioate
CID 154496672
[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
CID 162875474
[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
CID 14252391
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3-hydroxy-3-phenyl-N-sulfooxypropanimidothioate
CID 124928621
[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(3-methoxyphenyl)-N-sulfooxyethanimidothioate
CID 90291053
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxybutanimidothioate
CID 20843370
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-2-methyl-N-sulfooxypropanimidothioate
CID 46173884
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate
CID 656545
[(4E)-4-sulfooxyimino-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutyl] benzoate
CID 90658421
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate
CID 163124622
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-3-methyl-N-sulfooxybut-3-enimidothioate
CID 53244581

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2,3-dichloro-N-sulfooxybenzenecarboximidothioate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2,3-dichloro-N-sulfooxybenzenecarboximidothioate (CID 172953011) is [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2,3-dichloro-N-sulfooxybenzenecarboximidothioate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2,3-dichloro-N-sulfooxybenzenecarboximidothioate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2,3-dichloro-N-sulfooxybenzenecarboximidothioate is O=S(=O)(O)O/N=C(\S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1cccc(Cl)c1Cl.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2,3-dichloro-N-sulfooxybenzenecarboximidothioate?
The InChIKey is XJZIRWADHDNGON-VHWITBMBSA-N. The full InChI is InChI=1S/C13H15Cl2NO9S2/c14-6-3-1-2-5(8(6)15)12(16-25-27(21,22)23)26-13-11(20)10(19)9(18)7(4-17)24-13/h1-3,7,9-11,13,17-20H,4H2,(H,21,22,23)/b16-12-/t7-,9-,10+,11-,13-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2,3-dichloro-N-sulfooxybenzenecarboximidothioate?
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2,3-dichloro-N-sulfooxybenzenecarboximidothioate has a molecular weight of 464.30 g/mol, XLogP of 0.01, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2,3-dichloro-N-sulfooxybenzenecarboximidothioate is sourced from PubChem (CID 172953011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).