3-chloro-2-[[(3R,4E)-4-hydroxyimino-5-methoxy-3-methoxycarbonyl-2,5-dioxopentanoyl]amino]-5-methylbenzenesulfonic acid

C15H15ClN2O10S — CID 92525472

IUPAC3-chloro-2-[[(3R,4E)-4-hydroxyimino-5-methoxy-3-methoxycarbonyl-2,5-dioxopentanoyl]amino]-5-methylbenzenesulfonic acid
SMILESCOC(=O)/C(=N/O)[C@@H](C(=O)OC)C(=O)C(=O)Nc1c(Cl)cc(C)cc1S(=O)(=O)O
InChIInChI=1S/C15H15ClN2O10S/c1-6-4-7(16)10(8(5-6)29(24,25)26)17-13(20)12(19)9(14(21)27-2)11(18-23)15(22)28-3/h4-5,9,23H,1-3H3,(H,17,20)(H,24,25,26)/b18-11+/t9-/m1/s1
InChIKeyKMFZEIBLKQAYCS-CLBHNAFJSA-N
MW450.81 g/mol
LogP0.20
Rot. Bonds7

About 3-chloro-2-[[(3R,4E)-4-hydroxyimino-5-methoxy-3-methoxycarbonyl-2,5-dioxopentanoyl]amino]-5-methylbenzenesulfonic acid

3-chloro-2-[[(3R,4E)-4-hydroxyimino-5-methoxy-3-methoxycarbonyl-2,5-dioxopentanoyl]amino]-5-methylbenzenesulfonic acid (PubChem CID 92525472) has the molecular formula C15H15ClN2O10S and a molecular weight of 450.81 g/mol. Its IUPAC name is 3-chloro-2-[[(3R,4E)-4-hydroxyimino-5-methoxy-3-methoxycarbonyl-2,5-dioxopentanoyl]amino]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-chloro-2-[[(3R,4E)-4-hydroxyimino-5-methoxy-3-methoxycarbonyl-2,5-dioxopentanoyl]amino]-5-methylbenzenesulfonic acid
PubChem CID92525472
Molecular FormulaC15H15ClN2O10S
Molecular Weight450.81 g/mol
Exact Mass450.01
IUPAC Name3-chloro-2-[[(3R,4E)-4-hydroxyimino-5-methoxy-3-methoxycarbonyl-2,5-dioxopentanoyl]amino]-5-methylbenzenesulfonic acid
SMILESCOC(=O)/C(=N/O)[C@@H](C(=O)OC)C(=O)C(=O)Nc1c(Cl)cc(C)cc1S(=O)(=O)O
InChIInChI=1S/C15H15ClN2O10S/c1-6-4-7(16)10(8(5-6)29(24,25)26)17-13(20)12(19)9(14(21)27-2)11(18-23)15(22)28-3/h4-5,9,23H,1-3H3,(H,17,20)(H,24,25,26)/b18-11+/t9-/m1/s1
InChIKeyKMFZEIBLKQAYCS-CLBHNAFJSA-N
XLogP0.20
TPSA185.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.81
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[(3R,4E)-4-hydroxyimino-5-methoxy-3-methoxycarbonyl-2,5-dioxopentanoyl]amino]-5-methylbenzenesulfonic acid?
The IUPAC name of 3-chloro-2-[[(3R,4E)-4-hydroxyimino-5-methoxy-3-methoxycarbonyl-2,5-dioxopentanoyl]amino]-5-methylbenzenesulfonic acid (CID 92525472) is 3-chloro-2-[[(3R,4E)-4-hydroxyimino-5-methoxy-3-methoxycarbonyl-2,5-dioxopentanoyl]amino]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 3-chloro-2-[[(3R,4E)-4-hydroxyimino-5-methoxy-3-methoxycarbonyl-2,5-dioxopentanoyl]amino]-5-methylbenzenesulfonic acid?
The canonical SMILES for 3-chloro-2-[[(3R,4E)-4-hydroxyimino-5-methoxy-3-methoxycarbonyl-2,5-dioxopentanoyl]amino]-5-methylbenzenesulfonic acid is COC(=O)/C(=N/O)[C@@H](C(=O)OC)C(=O)C(=O)Nc1c(Cl)cc(C)cc1S(=O)(=O)O.
What is the InChIKey of 3-chloro-2-[[(3R,4E)-4-hydroxyimino-5-methoxy-3-methoxycarbonyl-2,5-dioxopentanoyl]amino]-5-methylbenzenesulfonic acid?
The InChIKey is KMFZEIBLKQAYCS-CLBHNAFJSA-N. The full InChI is InChI=1S/C15H15ClN2O10S/c1-6-4-7(16)10(8(5-6)29(24,25)26)17-13(20)12(19)9(14(21)27-2)11(18-23)15(22)28-3/h4-5,9,23H,1-3H3,(H,17,20)(H,24,25,26)/b18-11+/t9-/m1/s1.
What are the key properties of 3-chloro-2-[[(3R,4E)-4-hydroxyimino-5-methoxy-3-methoxycarbonyl-2,5-dioxopentanoyl]amino]-5-methylbenzenesulfonic acid?
3-chloro-2-[[(3R,4E)-4-hydroxyimino-5-methoxy-3-methoxycarbonyl-2,5-dioxopentanoyl]amino]-5-methylbenzenesulfonic acid has a molecular weight of 450.81 g/mol, XLogP of 0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[(3R,4E)-4-hydroxyimino-5-methoxy-3-methoxycarbonyl-2,5-dioxopentanoyl]amino]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 92525472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).