CID 91306893

C15H13BClFO2S — CID 91306893

IUPAC—
SMILES[B]C(O)Cc1cc(Cl)ccc1Sc1ccc(F)cc1CO
InChIInChI=1S/C15H13BClFO2S/c16-15(20)7-9-5-11(17)1-3-13(9)21-14-4-2-12(18)6-10(14)8-19/h1-6,15,19-20H,7-8H2
InChIKeyHHHAQULUTSPXSA-UHFFFAOYSA-N
MW322.60 g/mol
LogP3.15
Rot. Bonds5

About CID 91306893

CID 91306893 (PubChem CID 91306893) has the molecular formula C15H13BClFO2S and a molecular weight of 322.60 g/mol.

Molecular Properties

Compound NameCID 91306893
PubChem CID91306893
Molecular FormulaC15H13BClFO2S
Molecular Weight322.60 g/mol
Exact Mass322.04
IUPAC Name—
SMILES[B]C(O)Cc1cc(Cl)ccc1Sc1ccc(F)cc1CO
InChIInChI=1S/C15H13BClFO2S/c16-15(20)7-9-5-11(17)1-3-13(9)21-14-4-2-12(18)6-10(14)8-19/h1-6,15,19-20H,7-8H2
InChIKeyHHHAQULUTSPXSA-UHFFFAOYSA-N
XLogP3.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.60
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[5-fluoro-2-(2-methylphenyl)sulfanylphenyl]methanol
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[5-fluoro-2-[1-(hydroxymethyl)naphthalen-2-yl]sulfanylphenyl]methanol
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[2-(2,4-dichlorophenyl)-5-fluorophenyl]methanol
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[4-chloro-2-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanol
CID 141261609
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[2-(3-chlorophenyl)sulfanyl-5-fluorophenyl]methanamine
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[5-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methanol
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2-[2-[2-(2-aminoethyl)-4-chlorophenyl]sulfanyl-5-chlorophenyl]ethanamine
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[5-chloro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]methanol
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Frequently Asked Questions

What is the IUPAC name of CID 91306893?
The IUPAC name of CID 91306893 (CID 91306893) is not available.
What is the SMILES notation for CID 91306893?
The canonical SMILES for CID 91306893 is [B]C(O)Cc1cc(Cl)ccc1Sc1ccc(F)cc1CO.
What is the InChIKey of CID 91306893?
The InChIKey is HHHAQULUTSPXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BClFO2S/c16-15(20)7-9-5-11(17)1-3-13(9)21-14-4-2-12(18)6-10(14)8-19/h1-6,15,19-20H,7-8H2.
What are the key properties of CID 91306893?
CID 91306893 has a molecular weight of 322.60 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91306893 is sourced from PubChem (CID 91306893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).