2-(1,2,3-trihydroxypropyl)terephthalic acid

C11H12O7 — CID 170818688

IUPAC2-(1,2,3-trihydroxypropyl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C(O)C(O)CO)c1
InChIInChI=1S/C11H12O7/c12-4-8(13)9(14)7-3-5(10(15)16)1-2-6(7)11(17)18/h1-3,8-9,12-14H,4H2,(H,15,16)(H,17,18)
InChIKeyBBCLNSYKOGCUQA-UHFFFAOYSA-N
MW256.21 g/mol
LogP-0.53
Rot. Bonds5

About 2-(1,2,3-trihydroxypropyl)terephthalic acid

2-(1,2,3-trihydroxypropyl)terephthalic acid (PubChem CID 170818688) has the molecular formula C11H12O7 and a molecular weight of 256.21 g/mol. Its IUPAC name is 2-(1,2,3-trihydroxypropyl)terephthalic acid.

Molecular Properties

Compound Name2-(1,2,3-trihydroxypropyl)terephthalic acid
PubChem CID170818688
Molecular FormulaC11H12O7
Molecular Weight256.21 g/mol
Exact Mass256.06
IUPAC Name2-(1,2,3-trihydroxypropyl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C(O)C(O)CO)c1
InChIInChI=1S/C11H12O7/c12-4-8(13)9(14)7-3-5(10(15)16)1-2-6(7)11(17)18/h1-3,8-9,12-14H,4H2,(H,15,16)(H,17,18)
InChIKeyBBCLNSYKOGCUQA-UHFFFAOYSA-N
XLogP-0.53
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2,4-trihydroxybutyl)terephthalic acid
CID 171873150
4-hydroxy-3-(1,2,3-trihydroxypropyl)benzoic acid
CID 170818202
2-(dihydroxymethyl)terephthalic acid
CID 5246334
benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol
CID 175045405
4-chloro-2-(3-chloro-1,2-dihydroxypropyl)benzoic acid
CID 171862312
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid
CID 170828381
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid
CID 171862314
3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid
CID 170828286
4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820335
phenyl-[2-(1,2,3-trihydroxypropyl)phenyl]methanone
CID 170818848
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]terephthalic acid
CID 171887483

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3-trihydroxypropyl)terephthalic acid?
The IUPAC name of 2-(1,2,3-trihydroxypropyl)terephthalic acid (CID 170818688) is 2-(1,2,3-trihydroxypropyl)terephthalic acid.
What is the SMILES notation for 2-(1,2,3-trihydroxypropyl)terephthalic acid?
The canonical SMILES for 2-(1,2,3-trihydroxypropyl)terephthalic acid is O=C(O)c1ccc(C(=O)O)c(C(O)C(O)CO)c1.
What is the InChIKey of 2-(1,2,3-trihydroxypropyl)terephthalic acid?
The InChIKey is BBCLNSYKOGCUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O7/c12-4-8(13)9(14)7-3-5(10(15)16)1-2-6(7)11(17)18/h1-3,8-9,12-14H,4H2,(H,15,16)(H,17,18).
What are the key properties of 2-(1,2,3-trihydroxypropyl)terephthalic acid?
2-(1,2,3-trihydroxypropyl)terephthalic acid has a molecular weight of 256.21 g/mol, XLogP of -0.53, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3-trihydroxypropyl)terephthalic acid is sourced from PubChem (CID 170818688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).