CID 89174438

C14H16BNO4S — CID 89174438

IUPAC—
SMILES[B]Cc1ccc(-c2nc(CCOS(C)(=O)=O)c(C)o2)cc1
InChIInChI=1S/C14H16BNO4S/c1-10-13(7-8-19-21(2,17)18)16-14(20-10)12-5-3-11(9-15)4-6-12/h3-6H,7-9H2,1-2H3
InChIKeyCLEQBYWYNSZTCP-UHFFFAOYSA-N
MW305.16 g/mol
LogP1.84
Rot. Bonds6

About CID 89174438

CID 89174438 (PubChem CID 89174438) has the molecular formula C14H16BNO4S and a molecular weight of 305.16 g/mol.

Molecular Properties

Compound NameCID 89174438
PubChem CID89174438
Molecular FormulaC14H16BNO4S
Molecular Weight305.16 g/mol
Exact Mass305.09
IUPAC Name—
SMILES[B]Cc1ccc(-c2nc(CCOS(C)(=O)=O)c(C)o2)cc1
InChIInChI=1S/C14H16BNO4S/c1-10-13(7-8-19-21(2,17)18)16-14(20-10)12-5-3-11(9-15)4-6-12/h3-6H,7-9H2,1-2H3
InChIKeyCLEQBYWYNSZTCP-UHFFFAOYSA-N
XLogP1.84
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 22507101
2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 171571795
2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 88938145
3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate
CID 87956133
methanesulfonyl chloride;methyl 4-[4-(3-hydroxypropyl)-5-methyl-1,3-oxazol-2-yl]benzoate;methyl 4-[5-methyl-4-(3-methylsulfonyloxypropyl)-1,3-oxazol-2-yl]benzoate
CID 157138823
2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58979246
N-[[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]hydroxylamine
CID 10640754
ethane;[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methanamine
CID 91034363
2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethyl 2-methylbenzenesulfonate
CID 86593520
2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 20823121
2-[5-methyl-2-[(E)-pent-2-en-2-yl]-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 87676557
N-benzyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]hydroxylamine
CID 23176293

Frequently Asked Questions

What is the IUPAC name of CID 89174438?
The IUPAC name of CID 89174438 (CID 89174438) is not available.
What is the SMILES notation for CID 89174438?
The canonical SMILES for CID 89174438 is [B]Cc1ccc(-c2nc(CCOS(C)(=O)=O)c(C)o2)cc1.
What is the InChIKey of CID 89174438?
The InChIKey is CLEQBYWYNSZTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BNO4S/c1-10-13(7-8-19-21(2,17)18)16-14(20-10)12-5-3-11(9-15)4-6-12/h3-6H,7-9H2,1-2H3.
What are the key properties of CID 89174438?
CID 89174438 has a molecular weight of 305.16 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89174438 is sourced from PubChem (CID 89174438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).