4-(5,5-dimethylhexan-2-yl)benzenesulfonate

C14H21O3S- — CID 20767325

IUPAC4-(5,5-dimethylhexan-2-yl)benzenesulfonate
SMILESCC(CCC(C)(C)C)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H22O3S/c1-11(9-10-14(2,3)4)12-5-7-13(8-6-12)18(15,16)17/h5-8,11H,9-10H2,1-4H3,(H,15,16,17)/p-1
InChIKeyYWHUDCSUSXOGCY-UHFFFAOYSA-M
MW269.39 g/mol
LogP3.52
Rot. Bonds4

About 4-(5,5-dimethylhexan-2-yl)benzenesulfonate

4-(5,5-dimethylhexan-2-yl)benzenesulfonate (PubChem CID 20767325) has the molecular formula C14H21O3S- and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-(5,5-dimethylhexan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name4-(5,5-dimethylhexan-2-yl)benzenesulfonate
PubChem CID20767325
Molecular FormulaC14H21O3S-
Molecular Weight269.39 g/mol
Exact Mass269.12
IUPAC Name4-(5,5-dimethylhexan-2-yl)benzenesulfonate
SMILESCC(CCC(C)(C)C)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H22O3S/c1-11(9-10-14(2,3)4)12-5-7-13(8-6-12)18(15,16)17/h5-8,11H,9-10H2,1-4H3,(H,15,16,17)/p-1
InChIKeyYWHUDCSUSXOGCY-UHFFFAOYSA-M
XLogP3.52
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(5,5-dimethylhexan-2-yl)benzenesulfonate?
The IUPAC name of 4-(5,5-dimethylhexan-2-yl)benzenesulfonate (CID 20767325) is 4-(5,5-dimethylhexan-2-yl)benzenesulfonate.
What is the SMILES notation for 4-(5,5-dimethylhexan-2-yl)benzenesulfonate?
The canonical SMILES for 4-(5,5-dimethylhexan-2-yl)benzenesulfonate is CC(CCC(C)(C)C)c1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-(5,5-dimethylhexan-2-yl)benzenesulfonate?
The InChIKey is YWHUDCSUSXOGCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22O3S/c1-11(9-10-14(2,3)4)12-5-7-13(8-6-12)18(15,16)17/h5-8,11H,9-10H2,1-4H3,(H,15,16,17)/p-1.
What are the key properties of 4-(5,5-dimethylhexan-2-yl)benzenesulfonate?
4-(5,5-dimethylhexan-2-yl)benzenesulfonate has a molecular weight of 269.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethylhexan-2-yl)benzenesulfonate is sourced from PubChem (CID 20767325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).