2-[4-(2,5-dimethylbenzoyl)-2-sulfophenoxy]-5-(3-sulfobenzoyl)benzenesulfonic acid;4-[4-(2,5-dimethylbenzoyl)-2-sulfophenyl]sulfonylbenzene-1,3-disulfonic acid

C49H40O24S7 — CID 160916966

IUPAC2-[4-(2,5-dimethylbenzoyl)-2-sulfophenoxy]-5-(3-sulfobenzoyl)benzenesulfonic acid;4-[4-(2,5-dimethylbenzoyl)-2-sulfophenyl]sulfonylbenzene-1,3-disulfonic acid
SMILESCc1ccc(C)c(C(=O)c2ccc(Oc3ccc(C(=O)c4cccc(S(=O)(=O)O)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1.Cc1ccc(C)c(C(=O)c2ccc(S(=O)(=O)c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1
InChIInChI=1S/C28H22O12S3.C21H18O12S4/c1-16-6-7-17(2)22(12-16)28(30)20-9-11-24(26(15-20)43(37,38)39)40-23-10-8-19(14-25(23)42(34,35)36)27(29)18-4-3-5-21(13-18)41(31,32)33;1-12-3-4-13(2)16(9-12)21(22)14-5-7-17(19(10-14)36(28,29)30)34(23,24)18-8-6-15(35(25,26)27)11-20(18)37(31,32)33/h3-15H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39);3-11H,1-2H3,(H,25,26,27)(H,28,29,30)(H,31,32,33)
InChIKeySRNKETHJFFFJCI-UHFFFAOYSA-N
MW1237.30 g/mol
LogP6.41
Rot. Bonds16

About 2-[4-(2,5-dimethylbenzoyl)-2-sulfophenoxy]-5-(3-sulfobenzoyl)benzenesulfonic acid;4-[4-(2,5-dimethylbenzoyl)-2-sulfophenyl]sulfonylbenzene-1,3-disulfonic acid

2-[4-(2,5-dimethylbenzoyl)-2-sulfophenoxy]-5-(3-sulfobenzoyl)benzenesulfonic acid;4-[4-(2,5-dimethylbenzoyl)-2-sulfophenyl]sulfonylbenzene-1,3-disulfonic acid (PubChem CID 160916966) has the molecular formula C49H40O24S7 and a molecular weight of 1237.30 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylbenzoyl)-2-sulfophenoxy]-5-(3-sulfobenzoyl)benzenesulfonic acid;4-[4-(2,5-dimethylbenzoyl)-2-sulfophenyl]sulfonylbenzene-1,3-disulfonic acid.

Molecular Properties

Compound Name2-[4-(2,5-dimethylbenzoyl)-2-sulfophenoxy]-5-(3-sulfobenzoyl)benzenesulfonic acid;4-[4-(2,5-dimethylbenzoyl)-2-sulfophenyl]sulfonylbenzene-1,3-disulfonic acid
PubChem CID160916966
Molecular FormulaC49H40O24S7
Molecular Weight1237.30 g/mol
Exact Mass1236.00
IUPAC Name2-[4-(2,5-dimethylbenzoyl)-2-sulfophenoxy]-5-(3-sulfobenzoyl)benzenesulfonic acid;4-[4-(2,5-dimethylbenzoyl)-2-sulfophenyl]sulfonylbenzene-1,3-disulfonic acid
SMILESCc1ccc(C)c(C(=O)c2ccc(Oc3ccc(C(=O)c4cccc(S(=O)(=O)O)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1.Cc1ccc(C)c(C(=O)c2ccc(S(=O)(=O)c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1
InChIInChI=1S/C28H22O12S3.C21H18O12S4/c1-16-6-7-17(2)22(12-16)28(30)20-9-11-24(26(15-20)43(37,38)39)40-23-10-8-19(14-25(23)42(34,35)36)27(29)18-4-3-5-21(13-18)41(31,32)33;1-12-3-4-13(2)16(9-12)21(22)14-5-7-17(19(10-14)36(28,29)30)34(23,24)18-8-6-15(35(25,26)27)11-20(18)37(31,32)33/h3-15H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39);3-11H,1-2H3,(H,25,26,27)(H,28,29,30)(H,31,32,33)
InChIKeySRNKETHJFFFJCI-UHFFFAOYSA-N
XLogP6.41
TPSA420.80 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001237.30
LogP ≤ 56.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[4-[4-[4-[4-(2,5-dimethylbenzoyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]-(2,5-dimethylphenyl)methanone
CID 118474115
[3-(2,5-dimethylbenzoyl)phenyl]-phenylmethanone
CID 90191697
4-[2-sulfo-4-[3-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)benzoyl]phenoxy]benzene-1,3-disulfonic acid
CID 86227958
5-[2-[4-[4-(4-methoxy-3-sulfobenzoyl)-2-sulfophenoxy]-3-sulfophenyl]propan-2-yl]-2-methylbenzenesulfonic acid
CID 118444024
2-methoxy-5-(3-sulfophenyl)sulfonylbenzenesulfonic acid
CID 89324954
(2,5-dimethylphenyl)-(3-iodophenyl)methanone
CID 43159705
3-[2-chloro-5-[4-chloro-3-(3-sulfobenzoyl)phenyl]sulfonylbenzoyl]benzenesulfonic acid
CID 89107611
(2,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 43337272
methanesulfonic acid;5-[4-[4-(4-methoxy-3-phenylphenyl)-2-phenylphenoxy]-3-sulfobenzoyl]-2-methylbenzenesulfonic acid
CID 91496284
(3,4-difluorophenyl)-(2,5-dimethylphenyl)methanone
CID 43337256
[4-[6-[4-(4-chlorobenzoyl)phenoxy]naphthalen-1-yl]oxyphenyl]-(4-methylphenyl)methanone;(4-chlorophenyl)-[4-[4-[2-[3-[2-(4-methoxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenoxy]phenyl]methanone;3-[2-[4-[4-[4-[2-[3-[2-(4-methoxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-5-methylbenzoyl]benzenesulfonic acid;[4-[5-[4-(4-methylbenzoyl)phenoxy]naphthalen-2-yl]oxyphenyl]-(4-methylphenyl)methanone
CID 158948432
4-methoxybenzene-1,3-disulfonic acid
CID 54483925

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylbenzoyl)-2-sulfophenoxy]-5-(3-sulfobenzoyl)benzenesulfonic acid;4-[4-(2,5-dimethylbenzoyl)-2-sulfophenyl]sulfonylbenzene-1,3-disulfonic acid?
The IUPAC name of 2-[4-(2,5-dimethylbenzoyl)-2-sulfophenoxy]-5-(3-sulfobenzoyl)benzenesulfonic acid;4-[4-(2,5-dimethylbenzoyl)-2-sulfophenyl]sulfonylbenzene-1,3-disulfonic acid (CID 160916966) is 2-[4-(2,5-dimethylbenzoyl)-2-sulfophenoxy]-5-(3-sulfobenzoyl)benzenesulfonic acid;4-[4-(2,5-dimethylbenzoyl)-2-sulfophenyl]sulfonylbenzene-1,3-disulfonic acid.
What is the SMILES notation for 2-[4-(2,5-dimethylbenzoyl)-2-sulfophenoxy]-5-(3-sulfobenzoyl)benzenesulfonic acid;4-[4-(2,5-dimethylbenzoyl)-2-sulfophenyl]sulfonylbenzene-1,3-disulfonic acid?
The canonical SMILES for 2-[4-(2,5-dimethylbenzoyl)-2-sulfophenoxy]-5-(3-sulfobenzoyl)benzenesulfonic acid;4-[4-(2,5-dimethylbenzoyl)-2-sulfophenyl]sulfonylbenzene-1,3-disulfonic acid is Cc1ccc(C)c(C(=O)c2ccc(Oc3ccc(C(=O)c4cccc(S(=O)(=O)O)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1.Cc1ccc(C)c(C(=O)c2ccc(S(=O)(=O)c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1.
What is the InChIKey of 2-[4-(2,5-dimethylbenzoyl)-2-sulfophenoxy]-5-(3-sulfobenzoyl)benzenesulfonic acid;4-[4-(2,5-dimethylbenzoyl)-2-sulfophenyl]sulfonylbenzene-1,3-disulfonic acid?
The InChIKey is SRNKETHJFFFJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O12S3.C21H18O12S4/c1-16-6-7-17(2)22(12-16)28(30)20-9-11-24(26(15-20)43(37,38)39)40-23-10-8-19(14-25(23)42(34,35)36)27(29)18-4-3-5-21(13-18)41(31,32)33;1-12-3-4-13(2)16(9-12)21(22)14-5-7-17(19(10-14)36(28,29)30)34(23,24)18-8-6-15(35(25,26)27)11-20(18)37(31,32)33/h3-15H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39);3-11H,1-2H3,(H,25,26,27)(H,28,29,30)(H,31,32,33).
What are the key properties of 2-[4-(2,5-dimethylbenzoyl)-2-sulfophenoxy]-5-(3-sulfobenzoyl)benzenesulfonic acid;4-[4-(2,5-dimethylbenzoyl)-2-sulfophenyl]sulfonylbenzene-1,3-disulfonic acid?
2-[4-(2,5-dimethylbenzoyl)-2-sulfophenoxy]-5-(3-sulfobenzoyl)benzenesulfonic acid;4-[4-(2,5-dimethylbenzoyl)-2-sulfophenyl]sulfonylbenzene-1,3-disulfonic acid has a molecular weight of 1237.30 g/mol, XLogP of 6.41, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylbenzoyl)-2-sulfophenoxy]-5-(3-sulfobenzoyl)benzenesulfonic acid;4-[4-(2,5-dimethylbenzoyl)-2-sulfophenyl]sulfonylbenzene-1,3-disulfonic acid is sourced from PubChem (CID 160916966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).