CID 131851252

C11H19KNO10S2 — CID 131851252

IUPAC—
SMILESC=C[C@@H](O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[K]
InChIInChI=1S/C11H19NO10S2.K/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11;/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20);/t5-,6-,8-,9+,10-,11+;/m1./s1
InChIKeyFWOFGVFUDQYSRF-ZQVFBYEASA-N
MW428.50 g/mol
LogP-2.79
Rot. Bonds7

About CID 131851252

CID 131851252 (PubChem CID 131851252) has the molecular formula C11H19KNO10S2 and a molecular weight of 428.50 g/mol.

Molecular Properties

Compound NameCID 131851252
PubChem CID131851252
Molecular FormulaC11H19KNO10S2
Molecular Weight428.50 g/mol
Exact Mass428.01
IUPAC Name—
SMILESC=C[C@@H](O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[K]
InChIInChI=1S/C11H19NO10S2.K/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11;/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20);/t5-,6-,8-,9+,10-,11+;/m1./s1
InChIKeyFWOFGVFUDQYSRF-ZQVFBYEASA-N
XLogP-2.79
TPSA186.34 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500428.50
LogP ≤ 5-2.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-N-sulfooxypent-4-enimidothioate
CID 5486194
[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-(hydroxy-methylidene-oxo-λ6-sulfanyl)oxypent-4-enimidothioate
CID 172981294
[(E)-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] sulfate
CID 157010148
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-methyl-N-sulfooxypentanimidothioate
CID 163039800
[(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] (3R)-3-hydroxy-3-phenyl-N-sulfooxypropanimidothioate
CID 124928621
[(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
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-3-methyl-N-sulfooxybut-3-enimidothioate
CID 53244581
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methyl-N-sulfooxybut-3-enimidothioate
CID 75988647
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-sulfooxyheptanimidothioate
CID 162825040
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methylsulfanyl-N-sulfooxybutanimidothioate
CID 656545

Frequently Asked Questions

What is the IUPAC name of CID 131851252?
The IUPAC name of CID 131851252 (CID 131851252) is not available.
What is the SMILES notation for CID 131851252?
The canonical SMILES for CID 131851252 is C=C[C@@H](O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[K].
What is the InChIKey of CID 131851252?
The InChIKey is FWOFGVFUDQYSRF-ZQVFBYEASA-N. The full InChI is InChI=1S/C11H19NO10S2.K/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11;/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20);/t5-,6-,8-,9+,10-,11+;/m1./s1.
What are the key properties of CID 131851252?
CID 131851252 has a molecular weight of 428.50 g/mol, XLogP of -2.79, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131851252 is sourced from PubChem (CID 131851252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).