CID 154543935

C19H19FNO5S+ — CID 154543935

IUPAC—
SMILESCOC(=O)CCc1cn([S+](=O)(O)c2cccc(F)c2)c2ccc(OC)cc12
InChIInChI=1S/C19H18FNO5S/c1-25-15-7-8-18-17(11-15)13(6-9-19(22)26-2)12-21(18)27(23,24)16-5-3-4-14(20)10-16/h3-5,7-8,10-12H,6,9H2,1-2H3/p+1
InChIKeyYERVDUPPRCYKRQ-UHFFFAOYSA-O
MW392.43 g/mol
LogP3.69
Rot. Bonds6

About CID 154543935

CID 154543935 (PubChem CID 154543935) has the molecular formula C19H19FNO5S+ and a molecular weight of 392.43 g/mol.

Molecular Properties

Compound NameCID 154543935
PubChem CID154543935
Molecular FormulaC19H19FNO5S+
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name—
SMILESCOC(=O)CCc1cn([S+](=O)(O)c2cccc(F)c2)c2ccc(OC)cc12
InChIInChI=1S/C19H18FNO5S/c1-25-15-7-8-18-17(11-15)13(6-9-19(22)26-2)12-21(18)27(23,24)16-5-3-4-14(20)10-16/h3-5,7-8,10-12H,6,9H2,1-2H3/p+1
InChIKeyYERVDUPPRCYKRQ-UHFFFAOYSA-O
XLogP3.69
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate
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methyl 2-[1-(2-aminoethyl)-5-methoxyindol-3-yl]acetate
CID 83948380
methyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
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CID 87139942
4-[1-[(3-fluorophenyl)methyl]indol-3-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 154688026
3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid
CID 58843122
2,2,2-trifluoro-N-[2-(1-hydroxy-5-methoxyindol-3-yl)ethyl]acetamide
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methyl 3-(3-fluorophenoxy)propanoate
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methyl 3-(2-bromo-4-fluorophenyl)propanoate
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methyl 3-(7-methoxy-2-methylquinolin-4-yl)propanoate
CID 82578206

Frequently Asked Questions

What is the IUPAC name of CID 154543935?
The IUPAC name of CID 154543935 (CID 154543935) is not available.
What is the SMILES notation for CID 154543935?
The canonical SMILES for CID 154543935 is COC(=O)CCc1cn([S+](=O)(O)c2cccc(F)c2)c2ccc(OC)cc12.
What is the InChIKey of CID 154543935?
The InChIKey is YERVDUPPRCYKRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18FNO5S/c1-25-15-7-8-18-17(11-15)13(6-9-19(22)26-2)12-21(18)27(23,24)16-5-3-4-14(20)10-16/h3-5,7-8,10-12H,6,9H2,1-2H3/p+1.
What are the key properties of CID 154543935?
CID 154543935 has a molecular weight of 392.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154543935 is sourced from PubChem (CID 154543935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).