[2,5-dihydroxy-3-methyl-4-(trihydroxy-λ4-sulfanyl)pyrrol-1-yl] carbonochloridate

C6H8ClNO7S — CID 91435940

IUPAC[2,5-dihydroxy-3-methyl-4-(trihydroxy-λ4-sulfanyl)pyrrol-1-yl] carbonochloridate
SMILESCc1c(S(O)(O)O)c(O)n(OC(=O)Cl)c1O
InChIInChI=1S/C6H8ClNO7S/c1-2-3(16(12,13)14)5(10)8(4(2)9)15-6(7)11/h9-10,12-14H,1H3
InChIKeyKDUBFXOGGREXQF-UHFFFAOYSA-N
MW273.65 g/mol
LogP1.58
Rot. Bonds2

About [2,5-dihydroxy-3-methyl-4-(trihydroxy-λ4-sulfanyl)pyrrol-1-yl] carbonochloridate

[2,5-dihydroxy-3-methyl-4-(trihydroxy-λ4-sulfanyl)pyrrol-1-yl] carbonochloridate (PubChem CID 91435940) has the molecular formula C6H8ClNO7S and a molecular weight of 273.65 g/mol. Its IUPAC name is [2,5-dihydroxy-3-methyl-4-(trihydroxy-λ4-sulfanyl)pyrrol-1-yl] carbonochloridate.

Molecular Properties

Compound Name[2,5-dihydroxy-3-methyl-4-(trihydroxy-λ4-sulfanyl)pyrrol-1-yl] carbonochloridate
PubChem CID91435940
Molecular FormulaC6H8ClNO7S
Molecular Weight273.65 g/mol
Exact Mass272.97
IUPAC Name[2,5-dihydroxy-3-methyl-4-(trihydroxy-λ4-sulfanyl)pyrrol-1-yl] carbonochloridate
SMILESCc1c(S(O)(O)O)c(O)n(OC(=O)Cl)c1O
InChIInChI=1S/C6H8ClNO7S/c1-2-3(16(12,13)14)5(10)8(4(2)9)15-6(7)11/h9-10,12-14H,1H3
InChIKeyKDUBFXOGGREXQF-UHFFFAOYSA-N
XLogP1.58
TPSA132.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.65
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2,5-dihydroxy-3-methyl-4-(trihydroxy-λ4-sulfanyl)pyrrol-1-yl] carbonochloridate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,5-Trihydroxy-4-methylpyrrole-3-sulfonic acid
CID 56982909
[2,5-Dihydroxy-3-methyl-4-(trioxidanylsulfanyl)pyrrol-1-yl] carbonochloridate
CID 91227466

Frequently Asked Questions

What is the IUPAC name of [2,5-dihydroxy-3-methyl-4-(trihydroxy-λ4-sulfanyl)pyrrol-1-yl] carbonochloridate?
The IUPAC name of [2,5-dihydroxy-3-methyl-4-(trihydroxy-λ4-sulfanyl)pyrrol-1-yl] carbonochloridate (CID 91435940) is [2,5-dihydroxy-3-methyl-4-(trihydroxy-λ4-sulfanyl)pyrrol-1-yl] carbonochloridate.
What is the SMILES notation for [2,5-dihydroxy-3-methyl-4-(trihydroxy-λ4-sulfanyl)pyrrol-1-yl] carbonochloridate?
The canonical SMILES for [2,5-dihydroxy-3-methyl-4-(trihydroxy-λ4-sulfanyl)pyrrol-1-yl] carbonochloridate is Cc1c(S(O)(O)O)c(O)n(OC(=O)Cl)c1O.
What is the InChIKey of [2,5-dihydroxy-3-methyl-4-(trihydroxy-λ4-sulfanyl)pyrrol-1-yl] carbonochloridate?
The InChIKey is KDUBFXOGGREXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO7S/c1-2-3(16(12,13)14)5(10)8(4(2)9)15-6(7)11/h9-10,12-14H,1H3.
What are the key properties of [2,5-dihydroxy-3-methyl-4-(trihydroxy-λ4-sulfanyl)pyrrol-1-yl] carbonochloridate?
[2,5-dihydroxy-3-methyl-4-(trihydroxy-λ4-sulfanyl)pyrrol-1-yl] carbonochloridate has a molecular weight of 273.65 g/mol, XLogP of 1.58, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dihydroxy-3-methyl-4-(trihydroxy-λ4-sulfanyl)pyrrol-1-yl] carbonochloridate is sourced from PubChem (CID 91435940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).