2-[4-[[[(E)-2-phenylethenoxy]sulfinylamino]methyl]cycloicosyl]acetic acid

C31H51NO4S — CID 54095791

IUPAC2-[4-[[[(E)-2-phenylethenoxy]sulfinylamino]methyl]cycloicosyl]acetic acid
SMILESO=C(O)CC1CCCCCCCCCCCCCCCCC(CNS(=O)O/C=C/c2ccccc2)CC1
InChIInChI=1S/C31H51NO4S/c33-31(34)26-29-20-14-11-9-7-5-3-1-2-4-6-8-10-12-15-21-30(23-22-29)27-32-37(35)36-25-24-28-18-16-13-17-19-28/h13,16-19,24-25,29-30,32H,1-12,14-15,20-23,26-27H2,(H,33,34)/b25-24+
InChIKeyMWZUVUZADZRWTK-OCOZRVBESA-N
MW533.82 g/mol
LogP8.58
Rot. Bonds8

About 2-[4-[[[(E)-2-phenylethenoxy]sulfinylamino]methyl]cycloicosyl]acetic acid

2-[4-[[[(E)-2-phenylethenoxy]sulfinylamino]methyl]cycloicosyl]acetic acid (PubChem CID 54095791) has the molecular formula C31H51NO4S and a molecular weight of 533.82 g/mol. Its IUPAC name is 2-[4-[[[(E)-2-phenylethenoxy]sulfinylamino]methyl]cycloicosyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[(E)-2-phenylethenoxy]sulfinylamino]methyl]cycloicosyl]acetic acid
PubChem CID54095791
Molecular FormulaC31H51NO4S
Molecular Weight533.82 g/mol
Exact Mass533.35
IUPAC Name2-[4-[[[(E)-2-phenylethenoxy]sulfinylamino]methyl]cycloicosyl]acetic acid
SMILESO=C(O)CC1CCCCCCCCCCCCCCCCC(CNS(=O)O/C=C/c2ccccc2)CC1
InChIInChI=1S/C31H51NO4S/c33-31(34)26-29-20-14-11-9-7-5-3-1-2-4-6-8-10-12-15-21-30(23-22-29)27-32-37(35)36-25-24-28-18-16-13-17-19-28/h13,16-19,24-25,29-30,32H,1-12,14-15,20-23,26-27H2,(H,33,34)/b25-24+
InChIKeyMWZUVUZADZRWTK-OCOZRVBESA-N
XLogP8.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.82
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(E)-2-phenylethenoxy]sulfinylamino]methyl]cycloicosyl]acetic acid?
The IUPAC name of 2-[4-[[[(E)-2-phenylethenoxy]sulfinylamino]methyl]cycloicosyl]acetic acid (CID 54095791) is 2-[4-[[[(E)-2-phenylethenoxy]sulfinylamino]methyl]cycloicosyl]acetic acid.
What is the SMILES notation for 2-[4-[[[(E)-2-phenylethenoxy]sulfinylamino]methyl]cycloicosyl]acetic acid?
The canonical SMILES for 2-[4-[[[(E)-2-phenylethenoxy]sulfinylamino]methyl]cycloicosyl]acetic acid is O=C(O)CC1CCCCCCCCCCCCCCCCC(CNS(=O)O/C=C/c2ccccc2)CC1.
What is the InChIKey of 2-[4-[[[(E)-2-phenylethenoxy]sulfinylamino]methyl]cycloicosyl]acetic acid?
The InChIKey is MWZUVUZADZRWTK-OCOZRVBESA-N. The full InChI is InChI=1S/C31H51NO4S/c33-31(34)26-29-20-14-11-9-7-5-3-1-2-4-6-8-10-12-15-21-30(23-22-29)27-32-37(35)36-25-24-28-18-16-13-17-19-28/h13,16-19,24-25,29-30,32H,1-12,14-15,20-23,26-27H2,(H,33,34)/b25-24+.
What are the key properties of 2-[4-[[[(E)-2-phenylethenoxy]sulfinylamino]methyl]cycloicosyl]acetic acid?
2-[4-[[[(E)-2-phenylethenoxy]sulfinylamino]methyl]cycloicosyl]acetic acid has a molecular weight of 533.82 g/mol, XLogP of 8.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(E)-2-phenylethenoxy]sulfinylamino]methyl]cycloicosyl]acetic acid is sourced from PubChem (CID 54095791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).