2-methylpropyl 5-(2,5-dichlorobenzoyl)-2-[4-(2-methylpropoxysulfonyl)phenyl]benzenesulfonate

C27H28Cl2O7S2 — CID 88568123

IUPAC2-methylpropyl 5-(2,5-dichlorobenzoyl)-2-[4-(2-methylpropoxysulfonyl)phenyl]benzenesulfonate
SMILESCC(C)COS(=O)(=O)c1ccc(-c2ccc(C(=O)c3cc(Cl)ccc3Cl)cc2S(=O)(=O)OCC(C)C)cc1
InChIInChI=1S/C27H28Cl2O7S2/c1-17(2)15-35-37(31,32)22-9-5-19(6-10-22)23-11-7-20(13-26(23)38(33,34)36-16-18(3)4)27(30)24-14-21(28)8-12-25(24)29/h5-14,17-18H,15-16H2,1-4H3
InChIKeyOTVKRYBUGDVGQD-UHFFFAOYSA-N
MW599.55 g/mol
LogP6.61
Rot. Bonds11

About 2-methylpropyl 5-(2,5-dichlorobenzoyl)-2-[4-(2-methylpropoxysulfonyl)phenyl]benzenesulfonate

2-methylpropyl 5-(2,5-dichlorobenzoyl)-2-[4-(2-methylpropoxysulfonyl)phenyl]benzenesulfonate (PubChem CID 88568123) has the molecular formula C27H28Cl2O7S2 and a molecular weight of 599.55 g/mol. Its IUPAC name is 2-methylpropyl 5-(2,5-dichlorobenzoyl)-2-[4-(2-methylpropoxysulfonyl)phenyl]benzenesulfonate.

Molecular Properties

Compound Name2-methylpropyl 5-(2,5-dichlorobenzoyl)-2-[4-(2-methylpropoxysulfonyl)phenyl]benzenesulfonate
PubChem CID88568123
Molecular FormulaC27H28Cl2O7S2
Molecular Weight599.55 g/mol
Exact Mass598.07
IUPAC Name2-methylpropyl 5-(2,5-dichlorobenzoyl)-2-[4-(2-methylpropoxysulfonyl)phenyl]benzenesulfonate
SMILESCC(C)COS(=O)(=O)c1ccc(-c2ccc(C(=O)c3cc(Cl)ccc3Cl)cc2S(=O)(=O)OCC(C)C)cc1
InChIInChI=1S/C27H28Cl2O7S2/c1-17(2)15-35-37(31,32)22-9-5-19(6-10-22)23-11-7-20(13-26(23)38(33,34)36-16-18(3)4)27(30)24-14-21(28)8-12-25(24)29/h5-14,17-18H,15-16H2,1-4H3
InChIKeyOTVKRYBUGDVGQD-UHFFFAOYSA-N
XLogP6.61
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.55
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-(2,5-dichlorobenzoyl)-2-[4-(2-methylpropoxysulfonyl)phenyl]benzenesulfonate?
The IUPAC name of 2-methylpropyl 5-(2,5-dichlorobenzoyl)-2-[4-(2-methylpropoxysulfonyl)phenyl]benzenesulfonate (CID 88568123) is 2-methylpropyl 5-(2,5-dichlorobenzoyl)-2-[4-(2-methylpropoxysulfonyl)phenyl]benzenesulfonate.
What is the SMILES notation for 2-methylpropyl 5-(2,5-dichlorobenzoyl)-2-[4-(2-methylpropoxysulfonyl)phenyl]benzenesulfonate?
The canonical SMILES for 2-methylpropyl 5-(2,5-dichlorobenzoyl)-2-[4-(2-methylpropoxysulfonyl)phenyl]benzenesulfonate is CC(C)COS(=O)(=O)c1ccc(-c2ccc(C(=O)c3cc(Cl)ccc3Cl)cc2S(=O)(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 5-(2,5-dichlorobenzoyl)-2-[4-(2-methylpropoxysulfonyl)phenyl]benzenesulfonate?
The InChIKey is OTVKRYBUGDVGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2O7S2/c1-17(2)15-35-37(31,32)22-9-5-19(6-10-22)23-11-7-20(13-26(23)38(33,34)36-16-18(3)4)27(30)24-14-21(28)8-12-25(24)29/h5-14,17-18H,15-16H2,1-4H3.
What are the key properties of 2-methylpropyl 5-(2,5-dichlorobenzoyl)-2-[4-(2-methylpropoxysulfonyl)phenyl]benzenesulfonate?
2-methylpropyl 5-(2,5-dichlorobenzoyl)-2-[4-(2-methylpropoxysulfonyl)phenyl]benzenesulfonate has a molecular weight of 599.55 g/mol, XLogP of 6.61, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-(2,5-dichlorobenzoyl)-2-[4-(2-methylpropoxysulfonyl)phenyl]benzenesulfonate is sourced from PubChem (CID 88568123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).