CID 59014857

C12H16O3S — CID 59014857

IUPAC—
SMILES[CH]CCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O3S/c1-3-4-5-10-15-16(13,14)12-8-6-11(2)7-9-12/h1,6-9H,3-5,10H2,2H3
InChIKeyOOUZOHQVJZMEJF-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.58
Rot. Bonds6

About CID 59014857

CID 59014857 (PubChem CID 59014857) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol.

Molecular Properties

Compound NameCID 59014857
PubChem CID59014857
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name—
SMILES[CH]CCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O3S/c1-3-4-5-10-15-16(13,14)12-8-6-11(2)7-9-12/h1,6-9H,3-5,10H2,2H3
InChIKeyOOUZOHQVJZMEJF-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

oct-7-ynyl 4-methylbenzenesulfonate
CID 10779145
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
6-(dimethylamino)hexyl 4-methylbenzenesulfonate
CID 164710675
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565

Frequently Asked Questions

What is the IUPAC name of CID 59014857?
The IUPAC name of CID 59014857 (CID 59014857) is not available.
What is the SMILES notation for CID 59014857?
The canonical SMILES for CID 59014857 is [CH]CCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of CID 59014857?
The InChIKey is OOUZOHQVJZMEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-3-4-5-10-15-16(13,14)12-8-6-11(2)7-9-12/h1,6-9H,3-5,10H2,2H3.
What are the key properties of CID 59014857?
CID 59014857 has a molecular weight of 240.32 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59014857 is sourced from PubChem (CID 59014857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).