2-[3-(3,4-dihydroxybenzoyl)oxypropylsulfanyl]acetic acid

C12H14O6S — CID 176803074

IUPAC2-[3-(3,4-dihydroxybenzoyl)oxypropylsulfanyl]acetic acid
SMILESO=C(O)CSCCCOC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H14O6S/c13-9-3-2-8(6-10(9)14)12(17)18-4-1-5-19-7-11(15)16/h2-3,6,13-14H,1,4-5,7H2,(H,15,16)
InChIKeyBHRNCGSNFZRLGO-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.46
Rot. Bonds7

About 2-[3-(3,4-dihydroxybenzoyl)oxypropylsulfanyl]acetic acid

2-[3-(3,4-dihydroxybenzoyl)oxypropylsulfanyl]acetic acid (PubChem CID 176803074) has the molecular formula C12H14O6S and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-[3-(3,4-dihydroxybenzoyl)oxypropylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3,4-dihydroxybenzoyl)oxypropylsulfanyl]acetic acid
PubChem CID176803074
Molecular FormulaC12H14O6S
Molecular Weight286.30 g/mol
Exact Mass286.05
IUPAC Name2-[3-(3,4-dihydroxybenzoyl)oxypropylsulfanyl]acetic acid
SMILESO=C(O)CSCCCOC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H14O6S/c13-9-3-2-8(6-10(9)14)12(17)18-4-1-5-19-7-11(15)16/h2-3,6,13-14H,1,4-5,7H2,(H,15,16)
InChIKeyBHRNCGSNFZRLGO-UHFFFAOYSA-N
XLogP1.46
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

10-hydroxydecyl 3,4-dihydroxybenzoate
CID 176884510
decyl 3,4-dihydroxybenzoate
CID 10063047
2-[3-(3,4-dihydroxyphenyl)propylsulfanyl]acetic acid
CID 163273899
3-(3-chloro-4-hydroxybenzoyl)oxypropyl 3-chloro-4-hydroxybenzoate
CID 139915014
5-(3-bromo-4-hydroxybenzoyl)oxypentyl 3-bromo-4-hydroxybenzoate
CID 139915009
6-(3,4-dihydroxybenzoyl)oxy-3-hydroxy-4-methylhexanoic acid
CID 139586744
[2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate
CID 143609429
amino 3,4-dihydroxybenzoate
CID 91429810
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
butyl 4-amino-3-hydroxybenzoate
CID 10727111
4-(4-hydroxy-3-sulfanyloxybenzoyl)oxybutyl 4-hydroxy-3-methoxybenzoate
CID 88883544
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydroxybenzoyl)oxypropylsulfanyl]acetic acid?
The IUPAC name of 2-[3-(3,4-dihydroxybenzoyl)oxypropylsulfanyl]acetic acid (CID 176803074) is 2-[3-(3,4-dihydroxybenzoyl)oxypropylsulfanyl]acetic acid.
What is the SMILES notation for 2-[3-(3,4-dihydroxybenzoyl)oxypropylsulfanyl]acetic acid?
The canonical SMILES for 2-[3-(3,4-dihydroxybenzoyl)oxypropylsulfanyl]acetic acid is O=C(O)CSCCCOC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 2-[3-(3,4-dihydroxybenzoyl)oxypropylsulfanyl]acetic acid?
The InChIKey is BHRNCGSNFZRLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6S/c13-9-3-2-8(6-10(9)14)12(17)18-4-1-5-19-7-11(15)16/h2-3,6,13-14H,1,4-5,7H2,(H,15,16).
What are the key properties of 2-[3-(3,4-dihydroxybenzoyl)oxypropylsulfanyl]acetic acid?
2-[3-(3,4-dihydroxybenzoyl)oxypropylsulfanyl]acetic acid has a molecular weight of 286.30 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydroxybenzoyl)oxypropylsulfanyl]acetic acid is sourced from PubChem (CID 176803074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).