2-acetyloxy-4-(3-cyclohexylsulfanyl-2,5-dihydroxypyrrol-1-yl)benzoic acid

C19H21NO6S — CID 54081402

IUPAC2-acetyloxy-4-(3-cyclohexylsulfanyl-2,5-dihydroxypyrrol-1-yl)benzoic acid
SMILESCC(=O)Oc1cc(-n2c(O)cc(SC3CCCCC3)c2O)ccc1C(=O)O
InChIInChI=1S/C19H21NO6S/c1-11(21)26-15-9-12(7-8-14(15)19(24)25)20-17(22)10-16(18(20)23)27-13-5-3-2-4-6-13/h7-10,13,22-23H,2-6H2,1H3,(H,24,25)
InChIKeyMNJNHMVMHSAWBZ-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.94
Rot. Bonds5

About 2-acetyloxy-4-(3-cyclohexylsulfanyl-2,5-dihydroxypyrrol-1-yl)benzoic acid

2-acetyloxy-4-(3-cyclohexylsulfanyl-2,5-dihydroxypyrrol-1-yl)benzoic acid (PubChem CID 54081402) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-acetyloxy-4-(3-cyclohexylsulfanyl-2,5-dihydroxypyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-acetyloxy-4-(3-cyclohexylsulfanyl-2,5-dihydroxypyrrol-1-yl)benzoic acid
PubChem CID54081402
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name2-acetyloxy-4-(3-cyclohexylsulfanyl-2,5-dihydroxypyrrol-1-yl)benzoic acid
SMILESCC(=O)Oc1cc(-n2c(O)cc(SC3CCCCC3)c2O)ccc1C(=O)O
InChIInChI=1S/C19H21NO6S/c1-11(21)26-15-9-12(7-8-14(15)19(24)25)20-17(22)10-16(18(20)23)27-13-5-3-2-4-6-13/h7-10,13,22-23H,2-6H2,1H3,(H,24,25)
InChIKeyMNJNHMVMHSAWBZ-UHFFFAOYSA-N
XLogP3.94
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-4-(3-cyclohexylsulfanyl-2,5-dihydroxypyrrol-1-yl)benzoic acid?
The IUPAC name of 2-acetyloxy-4-(3-cyclohexylsulfanyl-2,5-dihydroxypyrrol-1-yl)benzoic acid (CID 54081402) is 2-acetyloxy-4-(3-cyclohexylsulfanyl-2,5-dihydroxypyrrol-1-yl)benzoic acid.
What is the SMILES notation for 2-acetyloxy-4-(3-cyclohexylsulfanyl-2,5-dihydroxypyrrol-1-yl)benzoic acid?
The canonical SMILES for 2-acetyloxy-4-(3-cyclohexylsulfanyl-2,5-dihydroxypyrrol-1-yl)benzoic acid is CC(=O)Oc1cc(-n2c(O)cc(SC3CCCCC3)c2O)ccc1C(=O)O.
What is the InChIKey of 2-acetyloxy-4-(3-cyclohexylsulfanyl-2,5-dihydroxypyrrol-1-yl)benzoic acid?
The InChIKey is MNJNHMVMHSAWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-11(21)26-15-9-12(7-8-14(15)19(24)25)20-17(22)10-16(18(20)23)27-13-5-3-2-4-6-13/h7-10,13,22-23H,2-6H2,1H3,(H,24,25).
What are the key properties of 2-acetyloxy-4-(3-cyclohexylsulfanyl-2,5-dihydroxypyrrol-1-yl)benzoic acid?
2-acetyloxy-4-(3-cyclohexylsulfanyl-2,5-dihydroxypyrrol-1-yl)benzoic acid has a molecular weight of 391.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-4-(3-cyclohexylsulfanyl-2,5-dihydroxypyrrol-1-yl)benzoic acid is sourced from PubChem (CID 54081402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).