[3,4,5-trihydroxy-6-[C-(4-methylsulfinylbutyl)-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl benzoate

C19H27NO11S3 — CID 163122426

IUPAC[3,4,5-trihydroxy-6-[C-(4-methylsulfinylbutyl)-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl benzoate
SMILESCS(=O)CCCCC(=NOS(=O)(=O)O)SC1OC(COC(=O)c2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C19H27NO11S3/c1-33(25)10-6-5-9-14(20-31-34(26,27)28)32-19-17(23)16(22)15(21)13(30-19)11-29-18(24)12-7-3-2-4-8-12/h2-4,7-8,13,15-17,19,21-23H,5-6,9-11H2,1H3,(H,26,27,28)
InChIKeyBZDMKGYBNJMZMW-UHFFFAOYSA-N
MW541.62 g/mol
LogP0.07
Rot. Bonds11

About [3,4,5-trihydroxy-6-[C-(4-methylsulfinylbutyl)-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl benzoate

[3,4,5-trihydroxy-6-[C-(4-methylsulfinylbutyl)-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl benzoate (PubChem CID 163122426) has the molecular formula C19H27NO11S3 and a molecular weight of 541.62 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[C-(4-methylsulfinylbutyl)-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-[C-(4-methylsulfinylbutyl)-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl benzoate
PubChem CID163122426
Molecular FormulaC19H27NO11S3
Molecular Weight541.62 g/mol
Exact Mass541.07
IUPAC Name[3,4,5-trihydroxy-6-[C-(4-methylsulfinylbutyl)-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl benzoate
SMILESCS(=O)CCCCC(=NOS(=O)(=O)O)SC1OC(COC(=O)c2ccccc2)C(O)C(O)C1O
InChIInChI=1S/C19H27NO11S3/c1-33(25)10-6-5-9-14(20-31-34(26,27)28)32-19-17(23)16(22)15(21)13(30-19)11-29-18(24)12-7-3-2-4-8-12/h2-4,7-8,13,15-17,19,21-23H,5-6,9-11H2,1H3,(H,26,27,28)
InChIKeyBZDMKGYBNJMZMW-UHFFFAOYSA-N
XLogP0.07
TPSA189.25 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[6-sulfooxyimino-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexyl] benzoate
CID 163145092
[(4E)-4-sulfooxyimino-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutyl] benzoate
CID 90658421
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-[(R)-methylsulfinyl]-N-sulfooxypentanimidothioate
CID 125125753
[(2S)-2-[(Z)-N-sulfooxy-C-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylcarbonimidoyl]butyl] benzoate
CID 172930729
[5-methylsulfinyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]sulfamic acid
CID 162869969
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylsulfinyl-N-sulfooxyethanimidothioate
CID 163124622
methyl (5Z)-5-sulfooxyimino-5-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentanoate
CID 172916732
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-7-methylsulfanyl-N-sulfooxyheptanimidothioate
CID 101476239
[(Z)-[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-5-methylsulfinylpentylidene]amino] sulfate
CID 154572764
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate
CID 656545
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-5-methyl-N-sulfooxyhexanimidothioate
CID 163084735
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-sulfanyl-N-sulfooxybutanimidothioate
CID 102468175

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[C-(4-methylsulfinylbutyl)-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl benzoate?
The IUPAC name of [3,4,5-trihydroxy-6-[C-(4-methylsulfinylbutyl)-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl benzoate (CID 163122426) is [3,4,5-trihydroxy-6-[C-(4-methylsulfinylbutyl)-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-[C-(4-methylsulfinylbutyl)-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl benzoate?
The canonical SMILES for [3,4,5-trihydroxy-6-[C-(4-methylsulfinylbutyl)-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl benzoate is CS(=O)CCCCC(=NOS(=O)(=O)O)SC1OC(COC(=O)c2ccccc2)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-[C-(4-methylsulfinylbutyl)-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl benzoate?
The InChIKey is BZDMKGYBNJMZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO11S3/c1-33(25)10-6-5-9-14(20-31-34(26,27)28)32-19-17(23)16(22)15(21)13(30-19)11-29-18(24)12-7-3-2-4-8-12/h2-4,7-8,13,15-17,19,21-23H,5-6,9-11H2,1H3,(H,26,27,28).
What are the key properties of [3,4,5-trihydroxy-6-[C-(4-methylsulfinylbutyl)-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl benzoate?
[3,4,5-trihydroxy-6-[C-(4-methylsulfinylbutyl)-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl benzoate has a molecular weight of 541.62 g/mol, XLogP of 0.07, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-[C-(4-methylsulfinylbutyl)-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 163122426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).