2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid

C14H12O5S — CID 17494580

IUPAC2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid
SMILESCOC(=O)c1ccoc1CSc1ccccc1C(=O)O
InChIInChI=1S/C14H12O5S/c1-18-14(17)9-6-7-19-11(9)8-20-12-5-3-2-4-10(12)13(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKeyHDMUVDBJZYXSFT-UHFFFAOYSA-N
MW292.31 g/mol
LogP3.06
Rot. Bonds5

About 2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid

2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid (PubChem CID 17494580) has the molecular formula C14H12O5S and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid
PubChem CID17494580
Molecular FormulaC14H12O5S
Molecular Weight292.31 g/mol
Exact Mass292.04
IUPAC Name2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid
SMILESCOC(=O)c1ccoc1CSc1ccccc1C(=O)O
InChIInChI=1S/C14H12O5S/c1-18-14(17)9-6-7-19-11(9)8-20-12-5-3-2-4-10(12)13(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKeyHDMUVDBJZYXSFT-UHFFFAOYSA-N
XLogP3.06
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid (CID 17494580) is 2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid is COC(=O)c1ccoc1CSc1ccccc1C(=O)O.
What is the InChIKey of 2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid?
The InChIKey is HDMUVDBJZYXSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S/c1-18-14(17)9-6-7-19-11(9)8-20-12-5-3-2-4-10(12)13(15)16/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of 2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid?
2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid has a molecular weight of 292.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 17494580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).