(2-methylphenyl) octane-2-sulfonate;sulfuric acid

C15H26O7S2 — CID 174440180

IUPAC(2-methylphenyl) octane-2-sulfonate;sulfuric acid
SMILESCCCCCCC(C)S(=O)(=O)Oc1ccccc1C.O=S(=O)(O)O
InChIInChI=1S/C15H24O3S.H2O4S/c1-4-5-6-7-11-14(3)19(16,17)18-15-12-9-8-10-13(15)2;1-5(2,3)4/h8-10,12,14H,4-7,11H2,1-3H3;(H2,1,2,3,4)
InChIKeyYYGVGDHZLQKPPH-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.41
Rot. Bonds8

About (2-methylphenyl) octane-2-sulfonate;sulfuric acid

(2-methylphenyl) octane-2-sulfonate;sulfuric acid (PubChem CID 174440180) has the molecular formula C15H26O7S2 and a molecular weight of 382.50 g/mol. Its IUPAC name is (2-methylphenyl) octane-2-sulfonate;sulfuric acid.

Molecular Properties

Compound Name(2-methylphenyl) octane-2-sulfonate;sulfuric acid
PubChem CID174440180
Molecular FormulaC15H26O7S2
Molecular Weight382.50 g/mol
Exact Mass382.11
IUPAC Name(2-methylphenyl) octane-2-sulfonate;sulfuric acid
SMILESCCCCCCC(C)S(=O)(=O)Oc1ccccc1C.O=S(=O)(O)O
InChIInChI=1S/C15H24O3S.H2O4S/c1-4-5-6-7-11-14(3)19(16,17)18-15-12-9-8-10-13(15)2;1-5(2,3)4/h8-10,12,14H,4-7,11H2,1-3H3;(H2,1,2,3,4)
InChIKeyYYGVGDHZLQKPPH-UHFFFAOYSA-N
XLogP3.41
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) octane-2-sulfonate;sulfuric acid?
The IUPAC name of (2-methylphenyl) octane-2-sulfonate;sulfuric acid (CID 174440180) is (2-methylphenyl) octane-2-sulfonate;sulfuric acid.
What is the SMILES notation for (2-methylphenyl) octane-2-sulfonate;sulfuric acid?
The canonical SMILES for (2-methylphenyl) octane-2-sulfonate;sulfuric acid is CCCCCCC(C)S(=O)(=O)Oc1ccccc1C.O=S(=O)(O)O.
What is the InChIKey of (2-methylphenyl) octane-2-sulfonate;sulfuric acid?
The InChIKey is YYGVGDHZLQKPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S.H2O4S/c1-4-5-6-7-11-14(3)19(16,17)18-15-12-9-8-10-13(15)2;1-5(2,3)4/h8-10,12,14H,4-7,11H2,1-3H3;(H2,1,2,3,4).
What are the key properties of (2-methylphenyl) octane-2-sulfonate;sulfuric acid?
(2-methylphenyl) octane-2-sulfonate;sulfuric acid has a molecular weight of 382.50 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) octane-2-sulfonate;sulfuric acid is sourced from PubChem (CID 174440180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).