3-cyclohexylsulfonyl-1-phenylpyrrole-2,5-diol

C16H19NO4S — CID 54325997

IUPAC3-cyclohexylsulfonyl-1-phenylpyrrole-2,5-diol
SMILESO=S(=O)(c1cc(O)n(-c2ccccc2)c1O)C1CCCCC1
InChIInChI=1S/C16H19NO4S/c18-15-11-14(22(20,21)13-9-5-2-6-10-13)16(19)17(15)12-7-3-1-4-8-12/h1,3-4,7-8,11,13,18-19H,2,5-6,9-10H2
InChIKeySUYYARQNGDEHCW-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.99
Rot. Bonds3

About 3-cyclohexylsulfonyl-1-phenylpyrrole-2,5-diol

3-cyclohexylsulfonyl-1-phenylpyrrole-2,5-diol (PubChem CID 54325997) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-cyclohexylsulfonyl-1-phenylpyrrole-2,5-diol.

Molecular Properties

Compound Name3-cyclohexylsulfonyl-1-phenylpyrrole-2,5-diol
PubChem CID54325997
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name3-cyclohexylsulfonyl-1-phenylpyrrole-2,5-diol
SMILESO=S(=O)(c1cc(O)n(-c2ccccc2)c1O)C1CCCCC1
InChIInChI=1S/C16H19NO4S/c18-15-11-14(22(20,21)13-9-5-2-6-10-13)16(19)17(15)12-7-3-1-4-8-12/h1,3-4,7-8,11,13,18-19H,2,5-6,9-10H2
InChIKeySUYYARQNGDEHCW-UHFFFAOYSA-N
XLogP2.99
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylsulfonyl-1-phenylpyrrole-2,5-diol?
The IUPAC name of 3-cyclohexylsulfonyl-1-phenylpyrrole-2,5-diol (CID 54325997) is 3-cyclohexylsulfonyl-1-phenylpyrrole-2,5-diol.
What is the SMILES notation for 3-cyclohexylsulfonyl-1-phenylpyrrole-2,5-diol?
The canonical SMILES for 3-cyclohexylsulfonyl-1-phenylpyrrole-2,5-diol is O=S(=O)(c1cc(O)n(-c2ccccc2)c1O)C1CCCCC1.
What is the InChIKey of 3-cyclohexylsulfonyl-1-phenylpyrrole-2,5-diol?
The InChIKey is SUYYARQNGDEHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c18-15-11-14(22(20,21)13-9-5-2-6-10-13)16(19)17(15)12-7-3-1-4-8-12/h1,3-4,7-8,11,13,18-19H,2,5-6,9-10H2.
What are the key properties of 3-cyclohexylsulfonyl-1-phenylpyrrole-2,5-diol?
3-cyclohexylsulfonyl-1-phenylpyrrole-2,5-diol has a molecular weight of 321.40 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylsulfonyl-1-phenylpyrrole-2,5-diol is sourced from PubChem (CID 54325997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).