CID 174093744

C20H22B4O9S — CID 174093744

IUPAC—
SMILES[B]Cc1c([B])c(C(=O)O)c(C(=O)OC2CCC(C(=O)OCCS(=O)(=O)O)CC2)c(C[B])c1C[B]
InChIInChI=1S/C20H22B4O9S/c21-7-12-13(8-22)15(16(18(25)26)17(24)14(12)9-23)20(28)33-11-3-1-10(2-4-11)19(27)32-5-6-34(29,30)31/h10-11H,1-9H2,(H,25,26)(H,29,30,31)
InChIKeyUUXJYOXGYZJCQV-UHFFFAOYSA-N
MW481.70 g/mol
LogP-0.67
Rot. Bonds10

About CID 174093744

CID 174093744 (PubChem CID 174093744) has the molecular formula C20H22B4O9S and a molecular weight of 481.70 g/mol.

Molecular Properties

Compound NameCID 174093744
PubChem CID174093744
Molecular FormulaC20H22B4O9S
Molecular Weight481.70 g/mol
Exact Mass482.14
IUPAC Name—
SMILES[B]Cc1c([B])c(C(=O)O)c(C(=O)OC2CCC(C(=O)OCCS(=O)(=O)O)CC2)c(C[B])c1C[B]
InChIInChI=1S/C20H22B4O9S/c21-7-12-13(8-22)15(16(18(25)26)17(24)14(12)9-23)20(28)33-11-3-1-10(2-4-11)19(27)32-5-6-34(29,30)31/h10-11H,1-9H2,(H,25,26)(H,29,30,31)
InChIKeyUUXJYOXGYZJCQV-UHFFFAOYSA-N
XLogP-0.67
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.70
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 174093748
CID 174093748
CID 157086880
CID 157086880
2-(cyclohexanecarbonyloxy)ethanesulfonic acid
CID 59360397
CID 157279900
CID 157279900
2-(2-oxooxolane-3-carbonyl)oxyethanesulfonic acid
CID 163626928
CID 157320836
CID 157320836
2-[3-(triphenyl-λ4-sulfanyl)iodanuidylcyclopentanecarbonyl]oxyethanesulfonic acid
CID 163420496
2-methoxysulfonylethyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 88981070
cyclopropyl cyclopropanecarboxylate
CID 54407874
2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid
CID 165071761
2-(cyclopent-2-ene-1-carbonyloxy)ethanesulfonic acid
CID 121308555
2,3,4,5-tetraiodo-6-[[5-(2-sulfoethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]benzoic acid
CID 159955661

Frequently Asked Questions

What is the IUPAC name of CID 174093744?
The IUPAC name of CID 174093744 (CID 174093744) is not available.
What is the SMILES notation for CID 174093744?
The canonical SMILES for CID 174093744 is [B]Cc1c([B])c(C(=O)O)c(C(=O)OC2CCC(C(=O)OCCS(=O)(=O)O)CC2)c(C[B])c1C[B].
What is the InChIKey of CID 174093744?
The InChIKey is UUXJYOXGYZJCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22B4O9S/c21-7-12-13(8-22)15(16(18(25)26)17(24)14(12)9-23)20(28)33-11-3-1-10(2-4-11)19(27)32-5-6-34(29,30)31/h10-11H,1-9H2,(H,25,26)(H,29,30,31).
What are the key properties of CID 174093744?
CID 174093744 has a molecular weight of 481.70 g/mol, XLogP of -0.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174093744 is sourced from PubChem (CID 174093744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).