2-(1,3-benzodioxol-5-ylmethylsulfanyl)benzoic acid

C15H12O4S — CID 779296

IUPAC2-(1,3-benzodioxol-5-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12O4S/c16-15(17)11-3-1-2-4-14(11)20-8-10-5-6-12-13(7-10)19-9-18-12/h1-7H,8-9H2,(H,16,17)
InChIKeyDWPSVPGCPOWNJN-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.41
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethylsulfanyl)benzoic acid

2-(1,3-benzodioxol-5-ylmethylsulfanyl)benzoic acid (PubChem CID 779296) has the molecular formula C15H12O4S and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)benzoic acid
PubChem CID779296
Molecular FormulaC15H12O4S
Molecular Weight288.32 g/mol
Exact Mass288.05
IUPAC Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12O4S/c16-15(17)11-3-1-2-4-14(11)20-8-10-5-6-12-13(7-10)19-9-18-12/h1-7H,8-9H2,(H,16,17)
InChIKeyDWPSVPGCPOWNJN-UHFFFAOYSA-N
XLogP3.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Benzo[1,3]dioxol-5-yl-benzoic acid
CID 2756678
3-(1,3-Benzodioxol-5-yl)-3-(2-hydroxyethylsulfanyl)-1-thiophen-2-ylpropan-1-one
CID 2998390
(2E)-3-(2H-1,3-Benzodioxol-5-yl)-1-(thiophen-2-yl)prop-2-en-1-one
CID 5761071
Mao-B-IN-14
CID 45906922
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-(1,3-benzodioxol-5-ylmethylene)-, (Z)-
CID 6449199
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-(1,3-benzodioxol-5-ylmethylene)-6-methoxy-, (Z)-
CID 6449202
2-(2-Methoxy-4-{[(2Z)-3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene]methyl}phenoxy)acetic acid
CID 17311160
4-(2H-1,3-Benzodioxol-5-yl)benzoic acid
CID 2756679
Methyl 2-[(3,4-dimethoxyphenyl)methylsulfonyl]benzoate
CID 2817402
(E)-2-(1,3-benzodioxol-5-yl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid
CID 71654024
2-[(4-Hydroxy-3-iodo-5-methoxyphenyl)methylene]benzo[b]thiophen-3-one
CID 1514806
Benzoic acid, 2-[[(4-methoxyphenyl)methyl]thio]-
CID 3568003

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)benzoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)benzoic acid (CID 779296) is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)benzoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)benzoic acid is O=C(O)c1ccccc1SCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)benzoic acid?
The InChIKey is DWPSVPGCPOWNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4S/c16-15(17)11-3-1-2-4-14(11)20-8-10-5-6-12-13(7-10)19-9-18-12/h1-7H,8-9H2,(H,16,17).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)benzoic acid?
2-(1,3-benzodioxol-5-ylmethylsulfanyl)benzoic acid has a molecular weight of 288.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 779296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).