3-(2,5-dimethylbenzoyl)benzenesulfonic acid;4-(2,5-dimethylbenzoyl)benzenesulfonic acid;7-[4-(2,5-dimethylbenzoyl)phenoxy]naphthalene-1,3-disulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenoxy)benzenesulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenyl)benzenesulfonic acid

C97H84O31S8 — CID 157423583

IUPAC3-(2,5-dimethylbenzoyl)benzenesulfonic acid;4-(2,5-dimethylbenzoyl)benzenesulfonic acid;7-[4-(2,5-dimethylbenzoyl)phenoxy]naphthalene-1,3-disulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenoxy)benzenesulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenyl)benzenesulfonic acid
SMILESCc1ccc(C)c(C(=O)c2ccc(-c3ccc(S(=O)(=O)O)cc3)c(S(=O)(=O)O)c2)c1.Cc1ccc(C)c(C(=O)c2ccc(Oc3ccc(S(=O)(=O)O)cc3)c(S(=O)(=O)O)c2)c1.Cc1ccc(C)c(C(=O)c2ccc(Oc3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)cc2)c1.Cc1ccc(C)c(C(=O)c2ccc(S(=O)(=O)O)cc2)c1.Cc1ccc(C)c(C(=O)c2cccc(S(=O)(=O)O)c2)c1
InChIInChI=1S/C25H20O8S2.C21H18O8S2.C21H18O7S2.2C15H14O4S/c1-15-3-4-16(2)22(11-15)25(26)17-5-8-19(9-6-17)33-20-10-7-18-12-21(34(27,28)29)14-24(23(18)13-20)35(30,31)32;1-13-3-4-14(2)18(11-13)21(22)15-5-10-19(20(12-15)31(26,27)28)29-16-6-8-17(9-7-16)30(23,24)25;1-13-3-4-14(2)19(11-13)21(22)16-7-10-18(20(12-16)30(26,27)28)15-5-8-17(9-6-15)29(23,24)25;1-10-3-4-11(2)14(9-10)15(16)12-5-7-13(8-6-12)20(17,18)19;1-10-6-7-11(2)14(8-10)15(16)12-4-3-5-13(9-12)20(17,18)19/h3-14H,1-2H3,(H,27,28,29)(H,30,31,32);3-12H,1-2H3,(H,23,24,25)(H,26,27,28);3-12H,1-2H3,(H,23,24,25)(H,26,27,28);2*3-9H,1-2H3,(H,17,18,19)
InChIKeyBPRUYACHWGJLDR-UHFFFAOYSA-N
MW2002.24 g/mol
LogP18.05
Rot. Bonds23

About 3-(2,5-dimethylbenzoyl)benzenesulfonic acid;4-(2,5-dimethylbenzoyl)benzenesulfonic acid;7-[4-(2,5-dimethylbenzoyl)phenoxy]naphthalene-1,3-disulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenoxy)benzenesulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenyl)benzenesulfonic acid

3-(2,5-dimethylbenzoyl)benzenesulfonic acid;4-(2,5-dimethylbenzoyl)benzenesulfonic acid;7-[4-(2,5-dimethylbenzoyl)phenoxy]naphthalene-1,3-disulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenoxy)benzenesulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenyl)benzenesulfonic acid (PubChem CID 157423583) has the molecular formula C97H84O31S8 and a molecular weight of 2002.24 g/mol. Its IUPAC name is 3-(2,5-dimethylbenzoyl)benzenesulfonic acid;4-(2,5-dimethylbenzoyl)benzenesulfonic acid;7-[4-(2,5-dimethylbenzoyl)phenoxy]naphthalene-1,3-disulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenoxy)benzenesulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(2,5-dimethylbenzoyl)benzenesulfonic acid;4-(2,5-dimethylbenzoyl)benzenesulfonic acid;7-[4-(2,5-dimethylbenzoyl)phenoxy]naphthalene-1,3-disulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenoxy)benzenesulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenyl)benzenesulfonic acid
PubChem CID157423583
Molecular FormulaC97H84O31S8
Molecular Weight2002.24 g/mol
Exact Mass2000.28
IUPAC Name3-(2,5-dimethylbenzoyl)benzenesulfonic acid;4-(2,5-dimethylbenzoyl)benzenesulfonic acid;7-[4-(2,5-dimethylbenzoyl)phenoxy]naphthalene-1,3-disulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenoxy)benzenesulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenyl)benzenesulfonic acid
SMILESCc1ccc(C)c(C(=O)c2ccc(-c3ccc(S(=O)(=O)O)cc3)c(S(=O)(=O)O)c2)c1.Cc1ccc(C)c(C(=O)c2ccc(Oc3ccc(S(=O)(=O)O)cc3)c(S(=O)(=O)O)c2)c1.Cc1ccc(C)c(C(=O)c2ccc(Oc3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)cc2)c1.Cc1ccc(C)c(C(=O)c2ccc(S(=O)(=O)O)cc2)c1.Cc1ccc(C)c(C(=O)c2cccc(S(=O)(=O)O)c2)c1
InChIInChI=1S/C25H20O8S2.C21H18O8S2.C21H18O7S2.2C15H14O4S/c1-15-3-4-16(2)22(11-15)25(26)17-5-8-19(9-6-17)33-20-10-7-18-12-21(34(27,28)29)14-24(23(18)13-20)35(30,31)32;1-13-3-4-14(2)18(11-13)21(22)15-5-10-19(20(12-15)31(26,27)28)29-16-6-8-17(9-7-16)30(23,24)25;1-13-3-4-14(2)19(11-13)21(22)16-7-10-18(20(12-16)30(26,27)28)15-5-8-17(9-6-15)29(23,24)25;1-10-3-4-11(2)14(9-10)15(16)12-5-7-13(8-6-12)20(17,18)19;1-10-6-7-11(2)14(8-10)15(16)12-4-3-5-13(9-12)20(17,18)19/h3-14H,1-2H3,(H,27,28,29)(H,30,31,32);3-12H,1-2H3,(H,23,24,25)(H,26,27,28);3-12H,1-2H3,(H,23,24,25)(H,26,27,28);2*3-9H,1-2H3,(H,17,18,19)
InChIKeyBPRUYACHWGJLDR-UHFFFAOYSA-N
XLogP18.05
TPSA538.77 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002002.24
LogP ≤ 518.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(2,5-dimethylbenzoyl)benzenesulfonic acid;4-(2,5-dimethylbenzoyl)benzenesulfonic acid;7-[4-(2,5-dimethylbenzoyl)phenoxy]naphthalene-1,3-disulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenoxy)benzenesulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenyl)benzenesulfonic acid with MolForge

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Related Compounds

2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-(trioxidanylsulfanyl)phenoxy]phenyl]phenoxy]-5-[4-methyl-3-(trioxidanylsulfanyl)benzoyl]benzenesulfonic acid
CID 57616576
5-[4-[4-[2-[4-[4-[2,2-Difluoro-3-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]-3-oxopropanoyl]phenoxy]phenyl]propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-methylbenzenesulfonic acid
CID 57954029
6-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]-4-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 58769499
Bis(2,2-dimethylpropyl) 7-[4-[2,5-bis(2-cyano-3-fluorophenyl)benzoyl]phenoxy]naphthalene-1,3-disulfonate
CID 58769558
4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid
CID 58795301
6-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]naphthalene-1,3-disulfonic acid
CID 59165226
5-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-[4-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid
CID 59370963
5-[4-[4-[1-[4-[4-[4-[4-(4-Methoxyphenyl)phenoxy]-3-sulfobenzoyl]-2-sulfophenoxy]phenyl]-1-[4-[4-(1,1,2,2-tetrafluoro-2-sulfoethoxy)phenyl]phenyl]ethyl]phenoxy]-3-sulfobenzoyl]-2-methylbenzenesulfonic acid
CID 59392055
5-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]-2-(4-sulfophenyl)benzenesulfonic acid
CID 59816942
4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59816946
4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]-3-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59816949
5-[4-[4-[4-[4-Ethyl-4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfobenzoyl]-2-sulfophenyl]-3-methylhexan-3-yl]oxyphenyl]phenoxy]-3-sulfobenzoyl]-2-(3-methylpentan-3-yl)benzenesulfonic acid
CID 89201518

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylbenzoyl)benzenesulfonic acid;4-(2,5-dimethylbenzoyl)benzenesulfonic acid;7-[4-(2,5-dimethylbenzoyl)phenoxy]naphthalene-1,3-disulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenoxy)benzenesulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenyl)benzenesulfonic acid?
The IUPAC name of 3-(2,5-dimethylbenzoyl)benzenesulfonic acid;4-(2,5-dimethylbenzoyl)benzenesulfonic acid;7-[4-(2,5-dimethylbenzoyl)phenoxy]naphthalene-1,3-disulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenoxy)benzenesulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenyl)benzenesulfonic acid (CID 157423583) is 3-(2,5-dimethylbenzoyl)benzenesulfonic acid;4-(2,5-dimethylbenzoyl)benzenesulfonic acid;7-[4-(2,5-dimethylbenzoyl)phenoxy]naphthalene-1,3-disulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenoxy)benzenesulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenyl)benzenesulfonic acid.
What is the SMILES notation for 3-(2,5-dimethylbenzoyl)benzenesulfonic acid;4-(2,5-dimethylbenzoyl)benzenesulfonic acid;7-[4-(2,5-dimethylbenzoyl)phenoxy]naphthalene-1,3-disulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenoxy)benzenesulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenyl)benzenesulfonic acid?
The canonical SMILES for 3-(2,5-dimethylbenzoyl)benzenesulfonic acid;4-(2,5-dimethylbenzoyl)benzenesulfonic acid;7-[4-(2,5-dimethylbenzoyl)phenoxy]naphthalene-1,3-disulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenoxy)benzenesulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenyl)benzenesulfonic acid is Cc1ccc(C)c(C(=O)c2ccc(-c3ccc(S(=O)(=O)O)cc3)c(S(=O)(=O)O)c2)c1.Cc1ccc(C)c(C(=O)c2ccc(Oc3ccc(S(=O)(=O)O)cc3)c(S(=O)(=O)O)c2)c1.Cc1ccc(C)c(C(=O)c2ccc(Oc3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)cc2)c1.Cc1ccc(C)c(C(=O)c2ccc(S(=O)(=O)O)cc2)c1.Cc1ccc(C)c(C(=O)c2cccc(S(=O)(=O)O)c2)c1.
What is the InChIKey of 3-(2,5-dimethylbenzoyl)benzenesulfonic acid;4-(2,5-dimethylbenzoyl)benzenesulfonic acid;7-[4-(2,5-dimethylbenzoyl)phenoxy]naphthalene-1,3-disulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenoxy)benzenesulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenyl)benzenesulfonic acid?
The InChIKey is BPRUYACHWGJLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O8S2.C21H18O8S2.C21H18O7S2.2C15H14O4S/c1-15-3-4-16(2)22(11-15)25(26)17-5-8-19(9-6-17)33-20-10-7-18-12-21(34(27,28)29)14-24(23(18)13-20)35(30,31)32;1-13-3-4-14(2)18(11-13)21(22)15-5-10-19(20(12-15)31(26,27)28)29-16-6-8-17(9-7-16)30(23,24)25;1-13-3-4-14(2)19(11-13)21(22)16-7-10-18(20(12-16)30(26,27)28)15-5-8-17(9-6-15)29(23,24)25;1-10-3-4-11(2)14(9-10)15(16)12-5-7-13(8-6-12)20(17,18)19;1-10-6-7-11(2)14(8-10)15(16)12-4-3-5-13(9-12)20(17,18)19/h3-14H,1-2H3,(H,27,28,29)(H,30,31,32);3-12H,1-2H3,(H,23,24,25)(H,26,27,28);3-12H,1-2H3,(H,23,24,25)(H,26,27,28);2*3-9H,1-2H3,(H,17,18,19).
What are the key properties of 3-(2,5-dimethylbenzoyl)benzenesulfonic acid;4-(2,5-dimethylbenzoyl)benzenesulfonic acid;7-[4-(2,5-dimethylbenzoyl)phenoxy]naphthalene-1,3-disulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenoxy)benzenesulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenyl)benzenesulfonic acid?
3-(2,5-dimethylbenzoyl)benzenesulfonic acid;4-(2,5-dimethylbenzoyl)benzenesulfonic acid;7-[4-(2,5-dimethylbenzoyl)phenoxy]naphthalene-1,3-disulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenoxy)benzenesulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenyl)benzenesulfonic acid has a molecular weight of 2002.24 g/mol, XLogP of 18.05, 23 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylbenzoyl)benzenesulfonic acid;4-(2,5-dimethylbenzoyl)benzenesulfonic acid;7-[4-(2,5-dimethylbenzoyl)phenoxy]naphthalene-1,3-disulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenoxy)benzenesulfonic acid;5-(2,5-dimethylbenzoyl)-2-(4-sulfophenyl)benzenesulfonic acid is sourced from PubChem (CID 157423583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).