naphthalene;propyl propane-1-sulfonate

C16H22O3S — CID 174580262

IUPACnaphthalene;propyl propane-1-sulfonate
SMILESCCCOS(=O)(=O)CCC.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C6H14O3S/c1-2-6-10-8-4-3-7-9(10)5-1;1-3-5-9-10(7,8)6-4-2/h1-8H;3-6H2,1-2H3
InChIKeyXQSQOUOYUJKGBX-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.99
Rot. Bonds5

About naphthalene;propyl propane-1-sulfonate

naphthalene;propyl propane-1-sulfonate (PubChem CID 174580262) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is naphthalene;propyl propane-1-sulfonate.

Molecular Properties

Compound Namenaphthalene;propyl propane-1-sulfonate
PubChem CID174580262
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Namenaphthalene;propyl propane-1-sulfonate
SMILESCCCOS(=O)(=O)CCC.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C6H14O3S/c1-2-6-10-8-4-3-7-9(10)5-1;1-3-5-9-10(7,8)6-4-2/h1-8H;3-6H2,1-2H3
InChIKeyXQSQOUOYUJKGBX-UHFFFAOYSA-N
XLogP3.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate
CID 150811403
propyl butane-1-sulfonate
CID 12843900
propyl 2-aminoethanesulfonate
CID 54028272
octyl propane-1-sulfonate
CID 19702367
3-phenoxypropyl pentane-1-sulfonate
CID 143878300
CID 57352872
CID 57352872
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
propylsulfonyl benzenesulfonate
CID 174788373
tetracosyl naphthalene-1-sulfonate
CID 158617627
propyl 1-carbamoylnaphthalene-2-sulfonate
CID 174480767
CID 160937661
CID 160937661
[dimethyl-(2-naphthalen-2-yl-2-oxoethyl)-λ4-sulfanyl] propane-1-sulfonate
CID 139974854

Frequently Asked Questions

What is the IUPAC name of naphthalene;propyl propane-1-sulfonate?
The IUPAC name of naphthalene;propyl propane-1-sulfonate (CID 174580262) is naphthalene;propyl propane-1-sulfonate.
What is the SMILES notation for naphthalene;propyl propane-1-sulfonate?
The canonical SMILES for naphthalene;propyl propane-1-sulfonate is CCCOS(=O)(=O)CCC.c1ccc2ccccc2c1.
What is the InChIKey of naphthalene;propyl propane-1-sulfonate?
The InChIKey is XQSQOUOYUJKGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C6H14O3S/c1-2-6-10-8-4-3-7-9(10)5-1;1-3-5-9-10(7,8)6-4-2/h1-8H;3-6H2,1-2H3.
What are the key properties of naphthalene;propyl propane-1-sulfonate?
naphthalene;propyl propane-1-sulfonate has a molecular weight of 294.42 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene;propyl propane-1-sulfonate is sourced from PubChem (CID 174580262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).