2,4-dihydroxy-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid

C16H21BO6S — CID 170803541

IUPAC2,4-dihydroxy-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
SMILESCC1(C)OB(C(=Cc2cc(C(=O)O)c(O)cc2O)CS)OC1(C)C
InChIInChI=1S/C16H21BO6S/c1-15(2)16(3,4)23-17(22-15)10(8-24)5-9-6-11(14(20)21)13(19)7-12(9)18/h5-7,18-19,24H,8H2,1-4H3,(H,20,21)
InChIKeyQMWRHTVHKULUJN-UHFFFAOYSA-N
MW352.22 g/mol
LogP2.74
Rot. Bonds4

About 2,4-dihydroxy-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid

2,4-dihydroxy-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid (PubChem CID 170803541) has the molecular formula C16H21BO6S and a molecular weight of 352.22 g/mol. Its IUPAC name is 2,4-dihydroxy-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2,4-dihydroxy-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
PubChem CID170803541
Molecular FormulaC16H21BO6S
Molecular Weight352.22 g/mol
Exact Mass352.12
IUPAC Name2,4-dihydroxy-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
SMILESCC1(C)OB(C(=Cc2cc(C(=O)O)c(O)cc2O)CS)OC1(C)C
InChIInChI=1S/C16H21BO6S/c1-15(2)16(3,4)23-17(22-15)10(8-24)5-9-6-11(14(20)21)13(19)7-12(9)18/h5-7,18-19,24H,8H2,1-4H3,(H,20,21)
InChIKeyQMWRHTVHKULUJN-UHFFFAOYSA-N
XLogP2.74
TPSA96.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,4-dihydroxybenzoic acid
CID 170805170
2-amino-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170803484
2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-(trifluoromethyl)benzoic acid
CID 170803881
3-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170803345
2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]acetic acid
CID 170802919
2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170801788
4-chloro-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170802663
2,3-difluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170803020
2-[[2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoyl]amino]acetic acid
CID 170804077
3-(4,5-diamino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803039
2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170802701
3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802640

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 2,4-dihydroxy-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid (CID 170803541) is 2,4-dihydroxy-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 2,4-dihydroxy-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 2,4-dihydroxy-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid is CC1(C)OB(C(=Cc2cc(C(=O)O)c(O)cc2O)CS)OC1(C)C.
What is the InChIKey of 2,4-dihydroxy-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is QMWRHTVHKULUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BO6S/c1-15(2)16(3,4)23-17(22-15)10(8-24)5-9-6-11(14(20)21)13(19)7-12(9)18/h5-7,18-19,24H,8H2,1-4H3,(H,20,21).
What are the key properties of 2,4-dihydroxy-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
2,4-dihydroxy-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 352.22 g/mol, XLogP of 2.74, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 170803541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).