fluoroform;4-(4-hydroxyphenyl)-2-methylbenzene-1,3-dicarboxylic acid;1-methylsulfanylnaphthalene

C27H23F3O5S — CID 162621778

IUPACfluoroform;4-(4-hydroxyphenyl)-2-methylbenzene-1,3-dicarboxylic acid;1-methylsulfanylnaphthalene
SMILESCSc1cccc2ccccc12.Cc1c(C(=O)O)ccc(-c2ccc(O)cc2)c1C(=O)O.FC(F)F
InChIInChI=1S/C15H12O5.C11H10S.CHF3/c1-8-11(14(17)18)6-7-12(13(8)15(19)20)9-2-4-10(16)5-3-9;1-12-11-8-4-6-9-5-2-3-7-10(9)11;2-1(3)4/h2-7,16H,1H3,(H,17,18)(H,19,20);2-8H,1H3;1H
InChIKeyRINOJUSDEIXYER-UHFFFAOYSA-N
MW516.54 g/mol
LogP7.50
Rot. Bonds4

About fluoroform;4-(4-hydroxyphenyl)-2-methylbenzene-1,3-dicarboxylic acid;1-methylsulfanylnaphthalene

fluoroform;4-(4-hydroxyphenyl)-2-methylbenzene-1,3-dicarboxylic acid;1-methylsulfanylnaphthalene (PubChem CID 162621778) has the molecular formula C27H23F3O5S and a molecular weight of 516.54 g/mol. Its IUPAC name is fluoroform;4-(4-hydroxyphenyl)-2-methylbenzene-1,3-dicarboxylic acid;1-methylsulfanylnaphthalene.

Molecular Properties

Compound Namefluoroform;4-(4-hydroxyphenyl)-2-methylbenzene-1,3-dicarboxylic acid;1-methylsulfanylnaphthalene
PubChem CID162621778
Molecular FormulaC27H23F3O5S
Molecular Weight516.54 g/mol
Exact Mass516.12
IUPAC Namefluoroform;4-(4-hydroxyphenyl)-2-methylbenzene-1,3-dicarboxylic acid;1-methylsulfanylnaphthalene
SMILESCSc1cccc2ccccc12.Cc1c(C(=O)O)ccc(-c2ccc(O)cc2)c1C(=O)O.FC(F)F
InChIInChI=1S/C15H12O5.C11H10S.CHF3/c1-8-11(14(17)18)6-7-12(13(8)15(19)20)9-2-4-10(16)5-3-9;1-12-11-8-4-6-9-5-2-3-7-10(9)11;2-1(3)4/h2-7,16H,1H3,(H,17,18)(H,19,20);2-8H,1H3;1H
InChIKeyRINOJUSDEIXYER-UHFFFAOYSA-N
XLogP7.50
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one
CID 157214158
4-(8-methoxynaphthalen-2-yl)-2-methylbenzene-1,3-dicarboxylic acid
CID 174530464
3-(4-hydroxyphenyl)phthalic acid
CID 45486596
4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol
CID 174776261
5-methylsulfanylnaphthalen-2-ol
CID 130033798
2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174493325
2-methylbenzene-1,3-dicarboxylic acid;1-(2-methylphenyl)naphthalene
CID 174256313
2-methyl-3,4-diphenylbenzoic acid
CID 118554966
naphthalene-1,2-dicarboxylic acid;hydrate
CID 67377556
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033
naphthalene-1,2-dicarboxylic acid;hydrochloride
CID 67387751
2-(difluoromethyl)naphthalene-1-carboxylic acid
CID 118854351

Frequently Asked Questions

What is the IUPAC name of fluoroform;4-(4-hydroxyphenyl)-2-methylbenzene-1,3-dicarboxylic acid;1-methylsulfanylnaphthalene?
The IUPAC name of fluoroform;4-(4-hydroxyphenyl)-2-methylbenzene-1,3-dicarboxylic acid;1-methylsulfanylnaphthalene (CID 162621778) is fluoroform;4-(4-hydroxyphenyl)-2-methylbenzene-1,3-dicarboxylic acid;1-methylsulfanylnaphthalene.
What is the SMILES notation for fluoroform;4-(4-hydroxyphenyl)-2-methylbenzene-1,3-dicarboxylic acid;1-methylsulfanylnaphthalene?
The canonical SMILES for fluoroform;4-(4-hydroxyphenyl)-2-methylbenzene-1,3-dicarboxylic acid;1-methylsulfanylnaphthalene is CSc1cccc2ccccc12.Cc1c(C(=O)O)ccc(-c2ccc(O)cc2)c1C(=O)O.FC(F)F.
What is the InChIKey of fluoroform;4-(4-hydroxyphenyl)-2-methylbenzene-1,3-dicarboxylic acid;1-methylsulfanylnaphthalene?
The InChIKey is RINOJUSDEIXYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5.C11H10S.CHF3/c1-8-11(14(17)18)6-7-12(13(8)15(19)20)9-2-4-10(16)5-3-9;1-12-11-8-4-6-9-5-2-3-7-10(9)11;2-1(3)4/h2-7,16H,1H3,(H,17,18)(H,19,20);2-8H,1H3;1H.
What are the key properties of fluoroform;4-(4-hydroxyphenyl)-2-methylbenzene-1,3-dicarboxylic acid;1-methylsulfanylnaphthalene?
fluoroform;4-(4-hydroxyphenyl)-2-methylbenzene-1,3-dicarboxylic acid;1-methylsulfanylnaphthalene has a molecular weight of 516.54 g/mol, XLogP of 7.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoroform;4-(4-hydroxyphenyl)-2-methylbenzene-1,3-dicarboxylic acid;1-methylsulfanylnaphthalene is sourced from PubChem (CID 162621778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).