CID 89275024

C10H12BNO4S — CID 89275024

IUPAC—
SMILES[B]c1ccc(S(=O)(=O)NC[C@H](C)C(=O)O)cc1
InChIInChI=1S/C10H12BNO4S/c1-7(10(13)14)6-12-17(15,16)9-4-2-8(11)3-5-9/h2-5,7,12H,6H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyUQRBFVSPLLDYJL-ZETCQYMHSA-N
MW253.09 g/mol
LogP-0.52
Rot. Bonds5

About CID 89275024

CID 89275024 (PubChem CID 89275024) has the molecular formula C10H12BNO4S and a molecular weight of 253.09 g/mol.

Molecular Properties

Compound NameCID 89275024
PubChem CID89275024
Molecular FormulaC10H12BNO4S
Molecular Weight253.09 g/mol
Exact Mass253.06
IUPAC Name—
SMILES[B]c1ccc(S(=O)(=O)NC[C@H](C)C(=O)O)cc1
InChIInChI=1S/C10H12BNO4S/c1-7(10(13)14)6-12-17(15,16)9-4-2-8(11)3-5-9/h2-5,7,12H,6H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyUQRBFVSPLLDYJL-ZETCQYMHSA-N
XLogP-0.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 5-0.52
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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CID 62675008
3-[4-(ethylsulfamoyl)anilino]-2-methylpropanoic acid
CID 62676272
2-methyl-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid
CID 62676412
(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674645
3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid
CID 55105551
3-[(3-carbamoyl-4-methylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 62675880
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 82844659
4-(2-methylpropylsulfamoyl)benzoic acid
CID 611819
4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid
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4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540438

Frequently Asked Questions

What is the IUPAC name of CID 89275024?
The IUPAC name of CID 89275024 (CID 89275024) is not available.
What is the SMILES notation for CID 89275024?
The canonical SMILES for CID 89275024 is [B]c1ccc(S(=O)(=O)NC[C@H](C)C(=O)O)cc1.
What is the InChIKey of CID 89275024?
The InChIKey is UQRBFVSPLLDYJL-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12BNO4S/c1-7(10(13)14)6-12-17(15,16)9-4-2-8(11)3-5-9/h2-5,7,12H,6H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of CID 89275024?
CID 89275024 has a molecular weight of 253.09 g/mol, XLogP of -0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89275024 is sourced from PubChem (CID 89275024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).