CID 174093748

C18H20B4O7S — CID 174093748

IUPAC—
SMILES[B]Cc1c([B])c(C(=O)OC2CCCC2)c(C(=O)OCCS(=O)(=O)O)c(C[B])c1C[B]
InChIInChI=1S/C18H20B4O7S/c19-7-11-12(8-20)14(17(23)28-5-6-30(25,26)27)15(16(22)13(11)9-21)18(24)29-10-3-1-2-4-10/h10H,1-9H2,(H,25,26,27)
InChIKeyDBIVUBUWITYDAU-UHFFFAOYSA-N
MW423.67 g/mol
LogP-0.37
Rot. Bonds9

About CID 174093748

CID 174093748 (PubChem CID 174093748) has the molecular formula C18H20B4O7S and a molecular weight of 423.67 g/mol.

Molecular Properties

Compound NameCID 174093748
PubChem CID174093748
Molecular FormulaC18H20B4O7S
Molecular Weight423.67 g/mol
Exact Mass424.13
IUPAC Name—
SMILES[B]Cc1c([B])c(C(=O)OC2CCCC2)c(C(=O)OCCS(=O)(=O)O)c(C[B])c1C[B]
InChIInChI=1S/C18H20B4O7S/c19-7-11-12(8-20)14(17(23)28-5-6-30(25,26)27)15(16(22)13(11)9-21)18(24)29-10-3-1-2-4-10/h10H,1-9H2,(H,25,26,27)
InChIKeyDBIVUBUWITYDAU-UHFFFAOYSA-N
XLogP-0.37
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.67
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 174093744
CID 174093744
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2-(2,3,4,5,6-pentamethylbenzoyl)oxyethanesulfonic acid
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2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid
CID 129061781
2-(cyclohexanecarbonyloxy)ethanesulfonic acid
CID 59360397
2-(2,6-difluorobenzoyl)oxyethanesulfonic acid
CID 129061837
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CID 157414188
2-(2-cyclohexylprop-2-enoyloxy)ethanesulfonic acid
CID 23028064
2-(2-oxooxolane-3-carbonyl)oxyethanesulfonic acid
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CID 157139056
CID 157414187
CID 157414187

Frequently Asked Questions

What is the IUPAC name of CID 174093748?
The IUPAC name of CID 174093748 (CID 174093748) is not available.
What is the SMILES notation for CID 174093748?
The canonical SMILES for CID 174093748 is [B]Cc1c([B])c(C(=O)OC2CCCC2)c(C(=O)OCCS(=O)(=O)O)c(C[B])c1C[B].
What is the InChIKey of CID 174093748?
The InChIKey is DBIVUBUWITYDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20B4O7S/c19-7-11-12(8-20)14(17(23)28-5-6-30(25,26)27)15(16(22)13(11)9-21)18(24)29-10-3-1-2-4-10/h10H,1-9H2,(H,25,26,27).
What are the key properties of CID 174093748?
CID 174093748 has a molecular weight of 423.67 g/mol, XLogP of -0.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174093748 is sourced from PubChem (CID 174093748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).