benzene-1,3-diol;benzoic acid;2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol

C35H42O6S — CID 88513228

IUPACbenzene-1,3-diol;benzoic acid;2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol
SMILESCc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C.O=C(O)c1ccccc1.Oc1cccc(O)c1
InChIInChI=1S/C22H30O2S.C7H6O2.C6H6O2/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2;8-7(9)6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5/h9-12,23-24H,1-8H3;1-5H,(H,8,9);1-4,7-8H
InChIKeyRKVVPDAMHVRXLY-UHFFFAOYSA-N
MW590.78 g/mol
LogP8.94
Rot. Bonds3

About benzene-1,3-diol;benzoic acid;2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol

benzene-1,3-diol;benzoic acid;2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol (PubChem CID 88513228) has the molecular formula C35H42O6S and a molecular weight of 590.78 g/mol. Its IUPAC name is benzene-1,3-diol;benzoic acid;2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol.

Molecular Properties

Compound Namebenzene-1,3-diol;benzoic acid;2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol
PubChem CID88513228
Molecular FormulaC35H42O6S
Molecular Weight590.78 g/mol
Exact Mass590.27
IUPAC Namebenzene-1,3-diol;benzoic acid;2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol
SMILESCc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C.O=C(O)c1ccccc1.Oc1cccc(O)c1
InChIInChI=1S/C22H30O2S.C7H6O2.C6H6O2/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2;8-7(9)6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5/h9-12,23-24H,1-8H3;1-5H,(H,8,9);1-4,7-8H
InChIKeyRKVVPDAMHVRXLY-UHFFFAOYSA-N
XLogP8.94
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.78
LogP ≤ 58.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;benzoic acid;2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol?
The IUPAC name of benzene-1,3-diol;benzoic acid;2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol (CID 88513228) is benzene-1,3-diol;benzoic acid;2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol.
What is the SMILES notation for benzene-1,3-diol;benzoic acid;2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol?
The canonical SMILES for benzene-1,3-diol;benzoic acid;2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol is Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C.O=C(O)c1ccccc1.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;benzoic acid;2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol?
The InChIKey is RKVVPDAMHVRXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S.C7H6O2.C6H6O2/c1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2;8-7(9)6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5/h9-12,23-24H,1-8H3;1-5H,(H,8,9);1-4,7-8H.
What are the key properties of benzene-1,3-diol;benzoic acid;2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol?
benzene-1,3-diol;benzoic acid;2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol has a molecular weight of 590.78 g/mol, XLogP of 8.94, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;benzoic acid;2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol is sourced from PubChem (CID 88513228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).