CID 157139059

C12H13BO7S — CID 157139059

IUPAC—
SMILES[B]Cc1ccc(C(=O)OCCS(=O)(=O)O)c(OC(C)=O)c1
InChIInChI=1S/C12H13BO7S/c1-8(14)20-11-6-9(7-13)2-3-10(11)12(15)19-4-5-21(16,17)18/h2-3,6H,4-5,7H2,1H3,(H,16,17,18)
InChIKeyRQHWNMKISFMQAE-UHFFFAOYSA-N
MW312.11 g/mol
LogP0.32
Rot. Bonds6

About CID 157139059

CID 157139059 (PubChem CID 157139059) has the molecular formula C12H13BO7S and a molecular weight of 312.11 g/mol.

Molecular Properties

Compound NameCID 157139059
PubChem CID157139059
Molecular FormulaC12H13BO7S
Molecular Weight312.11 g/mol
Exact Mass312.05
IUPAC Name—
SMILES[B]Cc1ccc(C(=O)OCCS(=O)(=O)O)c(OC(C)=O)c1
InChIInChI=1S/C12H13BO7S/c1-8(14)20-11-6-9(7-13)2-3-10(11)12(15)19-4-5-21(16,17)18/h2-3,6H,4-5,7H2,1H3,(H,16,17,18)
InChIKeyRQHWNMKISFMQAE-UHFFFAOYSA-N
XLogP0.32
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.11
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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 157139059?
The IUPAC name of CID 157139059 (CID 157139059) is not available.
What is the SMILES notation for CID 157139059?
The canonical SMILES for CID 157139059 is [B]Cc1ccc(C(=O)OCCS(=O)(=O)O)c(OC(C)=O)c1.
What is the InChIKey of CID 157139059?
The InChIKey is RQHWNMKISFMQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BO7S/c1-8(14)20-11-6-9(7-13)2-3-10(11)12(15)19-4-5-21(16,17)18/h2-3,6H,4-5,7H2,1H3,(H,16,17,18).
What are the key properties of CID 157139059?
CID 157139059 has a molecular weight of 312.11 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157139059 is sourced from PubChem (CID 157139059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).