[(2S)-2-[(Z)-N-sulfooxy-C-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylcarbonimidoyl]butyl] benzoate

C18H25NO11S2 — CID 172930729

IUPAC[(2S)-2-[(Z)-N-sulfooxy-C-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylcarbonimidoyl]butyl] benzoate
SMILESCC[C@@H](COC(=O)c1ccccc1)/C(=N/OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H25NO11S2/c1-2-10(9-28-17(24)11-6-4-3-5-7-11)16(19-30-32(25,26)27)31-18-15(23)14(22)13(21)12(8-20)29-18/h3-7,10,12-15,18,20-23H,2,8-9H2,1H3,(H,25,26,27)/b19-16-/t10-,12+,13-,14-,15+,18+/m0/s1
InChIKeySOSNSVMIXHJRHT-NPHAGLMISA-N
MW495.53 g/mol
LogP-0.46
Rot. Bonds9

About [(2S)-2-[(Z)-N-sulfooxy-C-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylcarbonimidoyl]butyl] benzoate

[(2S)-2-[(Z)-N-sulfooxy-C-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylcarbonimidoyl]butyl] benzoate (PubChem CID 172930729) has the molecular formula C18H25NO11S2 and a molecular weight of 495.53 g/mol. Its IUPAC name is [(2S)-2-[(Z)-N-sulfooxy-C-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylcarbonimidoyl]butyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-[(Z)-N-sulfooxy-C-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylcarbonimidoyl]butyl] benzoate
PubChem CID172930729
Molecular FormulaC18H25NO11S2
Molecular Weight495.53 g/mol
Exact Mass495.09
IUPAC Name[(2S)-2-[(Z)-N-sulfooxy-C-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylcarbonimidoyl]butyl] benzoate
SMILESCC[C@@H](COC(=O)c1ccccc1)/C(=N/OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H25NO11S2/c1-2-10(9-28-17(24)11-6-4-3-5-7-11)16(19-30-32(25,26)27)31-18-15(23)14(22)13(21)12(8-20)29-18/h3-7,10,12-15,18,20-23H,2,8-9H2,1H3,(H,25,26,27)/b19-16-/t10-,12+,13-,14-,15+,18+/m0/s1
InChIKeySOSNSVMIXHJRHT-NPHAGLMISA-N
XLogP-0.46
TPSA192.41 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 5-0.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(Z)-N-sulfooxy-C-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylcarbonimidoyl]butyl] benzoate?
The IUPAC name of [(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) is [(2S)-2-[(Z)-N-sulfooxy-C-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylcarbonimidoyl]butyl] benzoate.
What is the SMILES notation for [(2S)-2-[(Z)-N-sulfooxy-C-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylcarbonimidoyl]butyl] benzoate?
The canonical SMILES for [(2S)-2-[(Z)-N-sulfooxy-C-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylcarbonimidoyl]butyl] benzoate is CC[C@@H](COC(=O)c1ccccc1)/C(=N/OS(=O)(=O)O)S[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S)-2-[(Z)-N-sulfooxy-C-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylcarbonimidoyl]butyl] benzoate?
The InChIKey is SOSNSVMIXHJRHT-NPHAGLMISA-N. The full InChI is InChI=1S/C18H25NO11S2/c1-2-10(9-28-17(24)11-6-4-3-5-7-11)16(19-30-32(25,26)27)31-18-15(23)14(22)13(21)12(8-20)29-18/h3-7,10,12-15,18,20-23H,2,8-9H2,1H3,(H,25,26,27)/b19-16-/t10-,12+,13-,14-,15+,18+/m0/s1.
What are the key properties of [(2S)-2-[(Z)-N-sulfooxy-C-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylcarbonimidoyl]butyl] benzoate?
[(2S)-2-[(Z)-N-sulfooxy-C-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylcarbonimidoyl]butyl] benzoate has a molecular weight of 495.53 g/mol, XLogP of -0.46, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(Z)-N-sulfooxy-C-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylcarbonimidoyl]butyl] benzoate is sourced from PubChem (CID 172930729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).