5-(2,4,6-trimethylphenyl)-2-[4-(2,4,6-trimethylphenyl)benzoyl]benzenesulfinate

C31H29O3S- — CID 123936639

IUPAC5-(2,4,6-trimethylphenyl)-2-[4-(2,4,6-trimethylphenyl)benzoyl]benzenesulfinate
SMILESCc1cc(C)c(-c2ccc(C(=O)c3ccc(-c4c(C)cc(C)cc4C)cc3S(=O)[O-])cc2)c(C)c1
InChIInChI=1S/C31H30O3S/c1-18-13-20(3)29(21(4)14-18)24-7-9-25(10-8-24)31(32)27-12-11-26(17-28(27)35(33)34)30-22(5)15-19(2)16-23(30)6/h7-17H,1-6H3,(H,33,34)/p-1
InChIKeyHYPPMLNHKYMZPX-UHFFFAOYSA-M
MW481.64 g/mol
LogP7.34
Rot. Bonds5

About 5-(2,4,6-trimethylphenyl)-2-[4-(2,4,6-trimethylphenyl)benzoyl]benzenesulfinate

5-(2,4,6-trimethylphenyl)-2-[4-(2,4,6-trimethylphenyl)benzoyl]benzenesulfinate (PubChem CID 123936639) has the molecular formula C31H29O3S- and a molecular weight of 481.64 g/mol. Its IUPAC name is 5-(2,4,6-trimethylphenyl)-2-[4-(2,4,6-trimethylphenyl)benzoyl]benzenesulfinate.

Molecular Properties

Compound Name5-(2,4,6-trimethylphenyl)-2-[4-(2,4,6-trimethylphenyl)benzoyl]benzenesulfinate
PubChem CID123936639
Molecular FormulaC31H29O3S-
Molecular Weight481.64 g/mol
Exact Mass481.18
IUPAC Name5-(2,4,6-trimethylphenyl)-2-[4-(2,4,6-trimethylphenyl)benzoyl]benzenesulfinate
SMILESCc1cc(C)c(-c2ccc(C(=O)c3ccc(-c4c(C)cc(C)cc4C)cc3S(=O)[O-])cc2)c(C)c1
InChIInChI=1S/C31H30O3S/c1-18-13-20(3)29(21(4)14-18)24-7-9-25(10-8-24)31(32)27-12-11-26(17-28(27)35(33)34)30-22(5)15-19(2)16-23(30)6/h7-17H,1-6H3,(H,33,34)/p-1
InChIKeyHYPPMLNHKYMZPX-UHFFFAOYSA-M
XLogP7.34
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3,5-dimethylphenyl)-(4-methylphenyl)methanone
CID 13251027
2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid
CID 54912541
1-[2-methylsulfanyl-5-(2,4,6-trimethylphenyl)phenyl]ethanone
CID 123808570
[2,5-dichloro-4-(4-methylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 3101530
(4-fluoro-2-methylphenyl)-(4-methylphenyl)methanone
CID 12739979
4-(2-fluoro-4,6-dimethylphenyl)benzoic acid
CID 106882157
(4-tert-butylphenyl)-(2,4-dimethylphenyl)methanone
CID 43337773
zinc bis(2,5-dimethylbenzenesulfinate)
CID 159031464
(2,4-dimethylphenyl)-(4-propan-2-ylphenyl)methanone
CID 43337891
2-(4-iodophenyl)-1,3,5-trimethylbenzene
CID 71396711
1,4-diphenyl-2,3,5,6-tetrakis[4-(2,4,6-trimethylphenyl)phenyl]benzene
CID 135033708
(2-methylphenyl)-(4-methylphenyl)methanone
CID 6613295

Frequently Asked Questions

What is the IUPAC name of 5-(2,4,6-trimethylphenyl)-2-[4-(2,4,6-trimethylphenyl)benzoyl]benzenesulfinate?
The IUPAC name of 5-(2,4,6-trimethylphenyl)-2-[4-(2,4,6-trimethylphenyl)benzoyl]benzenesulfinate (CID 123936639) is 5-(2,4,6-trimethylphenyl)-2-[4-(2,4,6-trimethylphenyl)benzoyl]benzenesulfinate.
What is the SMILES notation for 5-(2,4,6-trimethylphenyl)-2-[4-(2,4,6-trimethylphenyl)benzoyl]benzenesulfinate?
The canonical SMILES for 5-(2,4,6-trimethylphenyl)-2-[4-(2,4,6-trimethylphenyl)benzoyl]benzenesulfinate is Cc1cc(C)c(-c2ccc(C(=O)c3ccc(-c4c(C)cc(C)cc4C)cc3S(=O)[O-])cc2)c(C)c1.
What is the InChIKey of 5-(2,4,6-trimethylphenyl)-2-[4-(2,4,6-trimethylphenyl)benzoyl]benzenesulfinate?
The InChIKey is HYPPMLNHKYMZPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H30O3S/c1-18-13-20(3)29(21(4)14-18)24-7-9-25(10-8-24)31(32)27-12-11-26(17-28(27)35(33)34)30-22(5)15-19(2)16-23(30)6/h7-17H,1-6H3,(H,33,34)/p-1.
What are the key properties of 5-(2,4,6-trimethylphenyl)-2-[4-(2,4,6-trimethylphenyl)benzoyl]benzenesulfinate?
5-(2,4,6-trimethylphenyl)-2-[4-(2,4,6-trimethylphenyl)benzoyl]benzenesulfinate has a molecular weight of 481.64 g/mol, XLogP of 7.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,6-trimethylphenyl)-2-[4-(2,4,6-trimethylphenyl)benzoyl]benzenesulfinate is sourced from PubChem (CID 123936639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).