sodium 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonate

C12H17NaO5S2 — CID 175140933

IUPACsodium 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)C(C)(C)C)c(C)c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H18O5S2.Na/c1-8-6-7-10(18(13,14)12(3,4)5)9(2)11(8)19(15,16)17;/h6-7H,1-5H3,(H,15,16,17);/q;+1/p-1
InChIKeyMJGMIWQHVLHLMU-UHFFFAOYSA-M
MW328.39 g/mol
LogP-1.22
Rot. Bonds2

About sodium 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonate

sodium 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonate (PubChem CID 175140933) has the molecular formula C12H17NaO5S2 and a molecular weight of 328.39 g/mol. Its IUPAC name is sodium 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonate.

Molecular Properties

Compound Namesodium 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonate
PubChem CID175140933
Molecular FormulaC12H17NaO5S2
Molecular Weight328.39 g/mol
Exact Mass328.04
IUPAC Namesodium 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)C(C)(C)C)c(C)c1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H18O5S2.Na/c1-8-6-7-10(18(13,14)12(3,4)5)9(2)11(8)19(15,16)17;/h6-7H,1-5H3,(H,15,16,17);/q;+1/p-1
InChIKeyMJGMIWQHVLHLMU-UHFFFAOYSA-M
XLogP-1.22
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonate?
The IUPAC name of sodium 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonate (CID 175140933) is sodium 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonate.
What is the SMILES notation for sodium 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonate?
The canonical SMILES for sodium 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)C(C)(C)C)c(C)c1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonate?
The InChIKey is MJGMIWQHVLHLMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18O5S2.Na/c1-8-6-7-10(18(13,14)12(3,4)5)9(2)11(8)19(15,16)17;/h6-7H,1-5H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonate?
sodium 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonate has a molecular weight of 328.39 g/mol, XLogP of -1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonate is sourced from PubChem (CID 175140933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).