[2,5-dihydroxy-3-methyl-4-(trioxidanylsulfanyl)pyrrol-1-yl] carbonochloridate

C6H6ClNO7S — CID 91227466

IUPAC[2,5-dihydroxy-3-methyl-4-(trioxidanylsulfanyl)pyrrol-1-yl] carbonochloridate
SMILESCc1c(SOOO)c(O)n(OC(=O)Cl)c1O
InChIInChI=1S/C6H6ClNO7S/c1-2-3(16-15-14-12)5(10)8(4(2)9)13-6(7)11/h9-10,12H,1H3
InChIKeyWAPCMMYBFHVMJY-UHFFFAOYSA-N
MW271.63 g/mol
LogP1.42
Rot. Bonds4

About [2,5-dihydroxy-3-methyl-4-(trioxidanylsulfanyl)pyrrol-1-yl] carbonochloridate

[2,5-dihydroxy-3-methyl-4-(trioxidanylsulfanyl)pyrrol-1-yl] carbonochloridate (PubChem CID 91227466) has the molecular formula C6H6ClNO7S and a molecular weight of 271.63 g/mol. Its IUPAC name is [2,5-dihydroxy-3-methyl-4-(trioxidanylsulfanyl)pyrrol-1-yl] carbonochloridate.

Molecular Properties

Compound Name[2,5-dihydroxy-3-methyl-4-(trioxidanylsulfanyl)pyrrol-1-yl] carbonochloridate
PubChem CID91227466
Molecular FormulaC6H6ClNO7S
Molecular Weight271.63 g/mol
Exact Mass270.96
IUPAC Name[2,5-dihydroxy-3-methyl-4-(trioxidanylsulfanyl)pyrrol-1-yl] carbonochloridate
SMILESCc1c(SOOO)c(O)n(OC(=O)Cl)c1O
InChIInChI=1S/C6H6ClNO7S/c1-2-3(16-15-14-12)5(10)8(4(2)9)13-6(7)11/h9-10,12H,1H3
InChIKeyWAPCMMYBFHVMJY-UHFFFAOYSA-N
XLogP1.42
TPSA110.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.63
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,5-Trihydroxy-4-methylpyrrole-3-sulfonic acid
CID 56982909
[2,5-Dihydroxy-3-methyl-4-(trihydroxy-lambda4-sulfanyl)pyrrol-1-yl] carbonochloridate
CID 91435940

Frequently Asked Questions

What is the IUPAC name of [2,5-dihydroxy-3-methyl-4-(trioxidanylsulfanyl)pyrrol-1-yl] carbonochloridate?
The IUPAC name of [2,5-dihydroxy-3-methyl-4-(trioxidanylsulfanyl)pyrrol-1-yl] carbonochloridate (CID 91227466) is [2,5-dihydroxy-3-methyl-4-(trioxidanylsulfanyl)pyrrol-1-yl] carbonochloridate.
What is the SMILES notation for [2,5-dihydroxy-3-methyl-4-(trioxidanylsulfanyl)pyrrol-1-yl] carbonochloridate?
The canonical SMILES for [2,5-dihydroxy-3-methyl-4-(trioxidanylsulfanyl)pyrrol-1-yl] carbonochloridate is Cc1c(SOOO)c(O)n(OC(=O)Cl)c1O.
What is the InChIKey of [2,5-dihydroxy-3-methyl-4-(trioxidanylsulfanyl)pyrrol-1-yl] carbonochloridate?
The InChIKey is WAPCMMYBFHVMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO7S/c1-2-3(16-15-14-12)5(10)8(4(2)9)13-6(7)11/h9-10,12H,1H3.
What are the key properties of [2,5-dihydroxy-3-methyl-4-(trioxidanylsulfanyl)pyrrol-1-yl] carbonochloridate?
[2,5-dihydroxy-3-methyl-4-(trioxidanylsulfanyl)pyrrol-1-yl] carbonochloridate has a molecular weight of 271.63 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dihydroxy-3-methyl-4-(trioxidanylsulfanyl)pyrrol-1-yl] carbonochloridate is sourced from PubChem (CID 91227466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).