4-[6-(4-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid;methylsulfinylmethane

C20H22N4O6S2 — CID 139177103

IUPAC4-[6-(4-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid;methylsulfinylmethane
SMILESCS(C)=O.CS(C)=O.O=C(O)c1ccc(-c2nnc(-c3ccc(C(=O)O)cc3)nn2)cc1
InChIInChI=1S/C16H10N4O4.2C2H6OS/c21-15(22)11-5-1-9(2-6-11)13-17-19-14(20-18-13)10-3-7-12(8-4-10)16(23)24;2*1-4(2)3/h1-8H,(H,21,22)(H,23,24);2*1-2H3
InChIKeyJAYIGYFIDCAEML-UHFFFAOYSA-N
MW478.55 g/mol
LogP1.99
Rot. Bonds4

About 4-[6-(4-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid;methylsulfinylmethane

4-[6-(4-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid;methylsulfinylmethane (PubChem CID 139177103) has the molecular formula C20H22N4O6S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[6-(4-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid;methylsulfinylmethane.

Molecular Properties

Compound Name4-[6-(4-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid;methylsulfinylmethane
PubChem CID139177103
Molecular FormulaC20H22N4O6S2
Molecular Weight478.55 g/mol
Exact Mass478.10
IUPAC Name4-[6-(4-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid;methylsulfinylmethane
SMILESCS(C)=O.CS(C)=O.O=C(O)c1ccc(-c2nnc(-c3ccc(C(=O)O)cc3)nn2)cc1
InChIInChI=1S/C16H10N4O4.2C2H6OS/c21-15(22)11-5-1-9(2-6-11)13-17-19-14(20-18-13)10-3-7-12(8-4-10)16(23)24;2*1-4(2)3/h1-8H,(H,21,22)(H,23,24);2*1-2H3
InChIKeyJAYIGYFIDCAEML-UHFFFAOYSA-N
XLogP1.99
TPSA160.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethane;4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoic acid
CID 176966072
terephthalic acid
CID 160582437
acetic acid;terephthalic acid
CID 158530154
4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid
CID 13351514
4-(4-sulfinophenyl)benzoic acid
CID 66915219
4-(1,3,5-triazin-2-yl)benzoic acid
CID 21314401
4-pyrimidin-2-ylbenzoic acid;hydrochloride
CID 45117414
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
CID 158355468
CID 158355468
alumane;4-methylbenzoic acid
CID 173230362

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid;methylsulfinylmethane?
The IUPAC name of 4-[6-(4-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid;methylsulfinylmethane (CID 139177103) is 4-[6-(4-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid;methylsulfinylmethane.
What is the SMILES notation for 4-[6-(4-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid;methylsulfinylmethane?
The canonical SMILES for 4-[6-(4-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid;methylsulfinylmethane is CS(C)=O.CS(C)=O.O=C(O)c1ccc(-c2nnc(-c3ccc(C(=O)O)cc3)nn2)cc1.
What is the InChIKey of 4-[6-(4-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid;methylsulfinylmethane?
The InChIKey is JAYIGYFIDCAEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O4.2C2H6OS/c21-15(22)11-5-1-9(2-6-11)13-17-19-14(20-18-13)10-3-7-12(8-4-10)16(23)24;2*1-4(2)3/h1-8H,(H,21,22)(H,23,24);2*1-2H3.
What are the key properties of 4-[6-(4-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid;methylsulfinylmethane?
4-[6-(4-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid;methylsulfinylmethane has a molecular weight of 478.55 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid;methylsulfinylmethane is sourced from PubChem (CID 139177103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).