2,3-dihydroxy-4-(4-methylphenyl)sulfonylcyclohepta-2,4,6-trien-1-one;2,3-dihydroxy-4-naphthalen-1-ylsulfonylcyclohepta-2,4,6-trien-1-one

C31H24O10S2 — CID 167702100

IUPAC2,3-dihydroxy-4-(4-methylphenyl)sulfonylcyclohepta-2,4,6-trien-1-one;2,3-dihydroxy-4-naphthalen-1-ylsulfonylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(S(=O)(=O)c2cccc(=O)c(O)c2O)cc1.O=c1cccc(S(=O)(=O)c2cccc3ccccc23)c(O)c1O
InChIInChI=1S/C17H12O5S.C14H12O5S/c18-13-8-4-10-15(17(20)16(13)19)23(21,22)14-9-3-6-11-5-1-2-7-12(11)14;1-9-5-7-10(8-6-9)20(18,19)12-4-2-3-11(15)13(16)14(12)17/h1-10H,(H2,18,19,20);2-8H,1H3,(H2,15,16,17)
InChIKeyYNVFLIUVYXCMDE-UHFFFAOYSA-N
MW620.66 g/mol
LogP4.04
Rot. Bonds4

About 2,3-dihydroxy-4-(4-methylphenyl)sulfonylcyclohepta-2,4,6-trien-1-one;2,3-dihydroxy-4-naphthalen-1-ylsulfonylcyclohepta-2,4,6-trien-1-one

2,3-dihydroxy-4-(4-methylphenyl)sulfonylcyclohepta-2,4,6-trien-1-one;2,3-dihydroxy-4-naphthalen-1-ylsulfonylcyclohepta-2,4,6-trien-1-one (PubChem CID 167702100) has the molecular formula C31H24O10S2 and a molecular weight of 620.66 g/mol. Its IUPAC name is 2,3-dihydroxy-4-(4-methylphenyl)sulfonylcyclohepta-2,4,6-trien-1-one;2,3-dihydroxy-4-naphthalen-1-ylsulfonylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-4-(4-methylphenyl)sulfonylcyclohepta-2,4,6-trien-1-one;2,3-dihydroxy-4-naphthalen-1-ylsulfonylcyclohepta-2,4,6-trien-1-one
PubChem CID167702100
Molecular FormulaC31H24O10S2
Molecular Weight620.66 g/mol
Exact Mass620.08
IUPAC Name2,3-dihydroxy-4-(4-methylphenyl)sulfonylcyclohepta-2,4,6-trien-1-one;2,3-dihydroxy-4-naphthalen-1-ylsulfonylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(S(=O)(=O)c2cccc(=O)c(O)c2O)cc1.O=c1cccc(S(=O)(=O)c2cccc3ccccc23)c(O)c1O
InChIInChI=1S/C17H12O5S.C14H12O5S/c18-13-8-4-10-15(17(20)16(13)19)23(21,22)14-9-3-6-11-5-1-2-7-12(11)14;1-9-5-7-10(8-6-9)20(18,19)12-4-2-3-11(15)13(16)14(12)17/h1-10H,(H2,18,19,20);2-8H,1H3,(H2,15,16,17)
InChIKeyYNVFLIUVYXCMDE-UHFFFAOYSA-N
XLogP4.04
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.66
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-(4-methylphenyl)sulfonylcyclohepta-2,4,6-trien-1-one;2,3-dihydroxy-4-naphthalen-1-ylsulfonylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2,3-dihydroxy-4-(4-methylphenyl)sulfonylcyclohepta-2,4,6-trien-1-one;2,3-dihydroxy-4-naphthalen-1-ylsulfonylcyclohepta-2,4,6-trien-1-one (CID 167702100) is 2,3-dihydroxy-4-(4-methylphenyl)sulfonylcyclohepta-2,4,6-trien-1-one;2,3-dihydroxy-4-naphthalen-1-ylsulfonylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2,3-dihydroxy-4-(4-methylphenyl)sulfonylcyclohepta-2,4,6-trien-1-one;2,3-dihydroxy-4-naphthalen-1-ylsulfonylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2,3-dihydroxy-4-(4-methylphenyl)sulfonylcyclohepta-2,4,6-trien-1-one;2,3-dihydroxy-4-naphthalen-1-ylsulfonylcyclohepta-2,4,6-trien-1-one is Cc1ccc(S(=O)(=O)c2cccc(=O)c(O)c2O)cc1.O=c1cccc(S(=O)(=O)c2cccc3ccccc23)c(O)c1O.
What is the InChIKey of 2,3-dihydroxy-4-(4-methylphenyl)sulfonylcyclohepta-2,4,6-trien-1-one;2,3-dihydroxy-4-naphthalen-1-ylsulfonylcyclohepta-2,4,6-trien-1-one?
The InChIKey is YNVFLIUVYXCMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5S.C14H12O5S/c18-13-8-4-10-15(17(20)16(13)19)23(21,22)14-9-3-6-11-5-1-2-7-12(11)14;1-9-5-7-10(8-6-9)20(18,19)12-4-2-3-11(15)13(16)14(12)17/h1-10H,(H2,18,19,20);2-8H,1H3,(H2,15,16,17).
What are the key properties of 2,3-dihydroxy-4-(4-methylphenyl)sulfonylcyclohepta-2,4,6-trien-1-one;2,3-dihydroxy-4-naphthalen-1-ylsulfonylcyclohepta-2,4,6-trien-1-one?
2,3-dihydroxy-4-(4-methylphenyl)sulfonylcyclohepta-2,4,6-trien-1-one;2,3-dihydroxy-4-naphthalen-1-ylsulfonylcyclohepta-2,4,6-trien-1-one has a molecular weight of 620.66 g/mol, XLogP of 4.04, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-(4-methylphenyl)sulfonylcyclohepta-2,4,6-trien-1-one;2,3-dihydroxy-4-naphthalen-1-ylsulfonylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 167702100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).