CID 89207797

C17H15BO5S — CID 89207797

IUPAC—
SMILES[B]c1cc(C(=O)O)ccc1COc1cccc(CCS)c1C(=O)O
InChIInChI=1S/C17H15BO5S/c18-13-8-11(16(19)20)4-5-12(13)9-23-14-3-1-2-10(6-7-24)15(14)17(21)22/h1-5,8,24H,6-7,9H2,(H,19,20)(H,21,22)
InChIKeyRGQKVAUKIKURER-UHFFFAOYSA-N
MW342.18 g/mol
LogP1.93
Rot. Bonds7

About CID 89207797

CID 89207797 (PubChem CID 89207797) has the molecular formula C17H15BO5S and a molecular weight of 342.18 g/mol.

Molecular Properties

Compound NameCID 89207797
PubChem CID89207797
Molecular FormulaC17H15BO5S
Molecular Weight342.18 g/mol
Exact Mass342.07
IUPAC Name—
SMILES[B]c1cc(C(=O)O)ccc1COc1cccc(CCS)c1C(=O)O
InChIInChI=1S/C17H15BO5S/c18-13-8-11(16(19)20)4-5-12(13)9-23-14-3-1-2-10(6-7-24)15(14)17(21)22/h1-5,8,24H,6-7,9H2,(H,19,20)(H,21,22)
InChIKeyRGQKVAUKIKURER-UHFFFAOYSA-N
XLogP1.93
TPSA83.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromophenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid
CID 10270297
2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid;2-phenoxy-6-(2-sulfanylethyl)benzoic acid
CID 87770445
4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid
CID 10130757
2-bromo-4-[[2-[2-phenoxy-6-(2-sulfanylethyl)benzoyl]oxycarbonyl-3-(2-sulfanylethyl)phenoxy]methyl]benzoic acid
CID 87770446
3-fluoro-4-[[2-(2-hydroxyethyl)phenoxy]methyl]benzoic acid
CID 107714150
2-ethoxy-6-propylbenzoic acid
CID 142472864
2-[(4-carboxyphenyl)methoxy]-6-[5-(hydroxyamino)-5-oxopentoxy]benzoic acid
CID 58863935
3-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987653
2-chloro-6-[(3-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 102856041
3-chloro-4-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid
CID 102670254
4-[(2-prop-2-enylphenoxy)methyl]benzoic acid
CID 2252771
3-fluoro-4-[(2-methoxyphenoxy)methyl]benzoic acid
CID 63072909

Frequently Asked Questions

What is the IUPAC name of CID 89207797?
The IUPAC name of CID 89207797 (CID 89207797) is not available.
What is the SMILES notation for CID 89207797?
The canonical SMILES for CID 89207797 is [B]c1cc(C(=O)O)ccc1COc1cccc(CCS)c1C(=O)O.
What is the InChIKey of CID 89207797?
The InChIKey is RGQKVAUKIKURER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BO5S/c18-13-8-11(16(19)20)4-5-12(13)9-23-14-3-1-2-10(6-7-24)15(14)17(21)22/h1-5,8,24H,6-7,9H2,(H,19,20)(H,21,22).
What are the key properties of CID 89207797?
CID 89207797 has a molecular weight of 342.18 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89207797 is sourced from PubChem (CID 89207797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).