2-(benzo[e][1]benzothiol-2-ylmethyl)benzoic acid

C20H14O2S — CID 13128307

IUPAC2-(benzo[e][1]benzothiol-2-ylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1Cc1cc2c(ccc3ccccc32)s1
InChIInChI=1S/C20H14O2S/c21-20(22)17-8-4-2-6-14(17)11-15-12-18-16-7-3-1-5-13(16)9-10-19(18)23-15/h1-10,12H,11H2,(H,21,22)
InChIKeyYNDSBQPWMIOKJY-UHFFFAOYSA-N
MW318.40 g/mol
LogP5.34
Rot. Bonds3

About 2-(benzo[e][1]benzothiol-2-ylmethyl)benzoic acid

2-(benzo[e][1]benzothiol-2-ylmethyl)benzoic acid (PubChem CID 13128307) has the molecular formula C20H14O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-(benzo[e][1]benzothiol-2-ylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(benzo[e][1]benzothiol-2-ylmethyl)benzoic acid
PubChem CID13128307
Molecular FormulaC20H14O2S
Molecular Weight318.40 g/mol
Exact Mass318.07
IUPAC Name2-(benzo[e][1]benzothiol-2-ylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1Cc1cc2c(ccc3ccccc32)s1
InChIInChI=1S/C20H14O2S/c21-20(22)17-8-4-2-6-14(17)11-15-12-18-16-7-3-1-5-13(16)9-10-19(18)23-15/h1-10,12H,11H2,(H,21,22)
InChIKeyYNDSBQPWMIOKJY-UHFFFAOYSA-N
XLogP5.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.40
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(benzo[e][1]benzothiol-2-ylmethyl)phenyl]methanol
CID 13128308
3-[(2-carboxyphenyl)methyl]-1-oxoisochromene-4-carboxylic acid
CID 51041744
benzo[a]anthracene-9,10-dicarboxylic acid
CID 175115452
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid
CID 175531954
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
2-methylbenzo[e][1]benzothiole
CID 13101461
benzo[e][1]benzothiole-2-carbaldehyde
CID 13128317
5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid
CID 88959445
naphtho[2,3-e][1]benzothiole-2-carboxylic acid
CID 134693380
2-hydroxybenzoic acid;2-[(1-hydroxynaphthalen-2-yl)methyl]naphthalen-1-ol
CID 175235965
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806

Frequently Asked Questions

What is the IUPAC name of 2-(benzo[e][1]benzothiol-2-ylmethyl)benzoic acid?
The IUPAC name of 2-(benzo[e][1]benzothiol-2-ylmethyl)benzoic acid (CID 13128307) is 2-(benzo[e][1]benzothiol-2-ylmethyl)benzoic acid.
What is the SMILES notation for 2-(benzo[e][1]benzothiol-2-ylmethyl)benzoic acid?
The canonical SMILES for 2-(benzo[e][1]benzothiol-2-ylmethyl)benzoic acid is O=C(O)c1ccccc1Cc1cc2c(ccc3ccccc32)s1.
What is the InChIKey of 2-(benzo[e][1]benzothiol-2-ylmethyl)benzoic acid?
The InChIKey is YNDSBQPWMIOKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O2S/c21-20(22)17-8-4-2-6-14(17)11-15-12-18-16-7-3-1-5-13(16)9-10-19(18)23-15/h1-10,12H,11H2,(H,21,22).
What are the key properties of 2-(benzo[e][1]benzothiol-2-ylmethyl)benzoic acid?
2-(benzo[e][1]benzothiol-2-ylmethyl)benzoic acid has a molecular weight of 318.40 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzo[e][1]benzothiol-2-ylmethyl)benzoic acid is sourced from PubChem (CID 13128307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).