CID 157139056

C11H13BO6S — CID 157139056

IUPAC—
SMILES[B]Cc1ccc(C(=O)OCCS(=O)(=O)O)cc1OC
InChIInChI=1S/C11H13BO6S/c1-17-10-6-8(2-3-9(10)7-12)11(13)18-4-5-19(14,15)16/h2-3,6H,4-5,7H2,1H3,(H,14,15,16)
InChIKeyJTGWDPGTPVBYAC-UHFFFAOYSA-N
MW284.10 g/mol
LogP0.41
Rot. Bonds6

About CID 157139056

CID 157139056 (PubChem CID 157139056) has the molecular formula C11H13BO6S and a molecular weight of 284.10 g/mol.

Molecular Properties

Compound NameCID 157139056
PubChem CID157139056
Molecular FormulaC11H13BO6S
Molecular Weight284.10 g/mol
Exact Mass284.05
IUPAC Name—
SMILES[B]Cc1ccc(C(=O)OCCS(=O)(=O)O)cc1OC
InChIInChI=1S/C11H13BO6S/c1-17-10-6-8(2-3-9(10)7-12)11(13)18-4-5-19(14,15)16/h2-3,6H,4-5,7H2,1H3,(H,14,15,16)
InChIKeyJTGWDPGTPVBYAC-UHFFFAOYSA-N
XLogP0.41
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.10
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793
CID 174119631
CID 174119631
2-[4-fluoro-3-(2-methylbut-3-en-2-yloxy)benzoyl]oxyethanesulfonic acid
CID 177111303
CID 157139059
CID 157139059
2-(dimethylamino)ethyl 3,4-dimethoxybenzoate
CID 936334
2-[3-(1-ethoxyethoxy)-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177111171
CID 157320836
CID 157320836
CID 157414187
CID 157414187
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
CID 157414188
CID 157414188
2-trimethylsilylethyl 4-amino-3-methoxybenzoate
CID 10778254
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516

Frequently Asked Questions

What is the IUPAC name of CID 157139056?
The IUPAC name of CID 157139056 (CID 157139056) is not available.
What is the SMILES notation for CID 157139056?
The canonical SMILES for CID 157139056 is [B]Cc1ccc(C(=O)OCCS(=O)(=O)O)cc1OC.
What is the InChIKey of CID 157139056?
The InChIKey is JTGWDPGTPVBYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BO6S/c1-17-10-6-8(2-3-9(10)7-12)11(13)18-4-5-19(14,15)16/h2-3,6H,4-5,7H2,1H3,(H,14,15,16).
What are the key properties of CID 157139056?
CID 157139056 has a molecular weight of 284.10 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157139056 is sourced from PubChem (CID 157139056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).