CID 174119631

C14H17BO7S — CID 174119631

IUPAC—
SMILES[B]Cc1cccc(C(=O)OCCCC(=O)OCCS(=O)(=O)O)c1
InChIInChI=1S/C14H17BO7S/c15-10-11-3-1-4-12(9-11)14(17)22-6-2-5-13(16)21-7-8-23(18,19)20/h1,3-4,9H,2,5-8,10H2,(H,18,19,20)
InChIKeyKRBFBPJJZIKWKS-UHFFFAOYSA-N
MW340.16 g/mol
LogP0.72
Rot. Bonds9

About CID 174119631

CID 174119631 (PubChem CID 174119631) has the molecular formula C14H17BO7S and a molecular weight of 340.16 g/mol.

Molecular Properties

Compound NameCID 174119631
PubChem CID174119631
Molecular FormulaC14H17BO7S
Molecular Weight340.16 g/mol
Exact Mass340.08
IUPAC Name—
SMILES[B]Cc1cccc(C(=O)OCCCC(=O)OCCS(=O)(=O)O)c1
InChIInChI=1S/C14H17BO7S/c15-10-11-3-1-4-12(9-11)14(17)22-6-2-5-13(16)21-7-8-23(18,19)20/h1,3-4,9H,2,5-8,10H2,(H,18,19,20)
InChIKeyKRBFBPJJZIKWKS-UHFFFAOYSA-N
XLogP0.72
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 174119631?
The IUPAC name of CID 174119631 (CID 174119631) is not available.
What is the SMILES notation for CID 174119631?
The canonical SMILES for CID 174119631 is [B]Cc1cccc(C(=O)OCCCC(=O)OCCS(=O)(=O)O)c1.
What is the InChIKey of CID 174119631?
The InChIKey is KRBFBPJJZIKWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BO7S/c15-10-11-3-1-4-12(9-11)14(17)22-6-2-5-13(16)21-7-8-23(18,19)20/h1,3-4,9H,2,5-8,10H2,(H,18,19,20).
What are the key properties of CID 174119631?
CID 174119631 has a molecular weight of 340.16 g/mol, XLogP of 0.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174119631 is sourced from PubChem (CID 174119631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).