propyl 3-(dimethylamino)benzenesulfonate

C11H17NO3S — CID 175275570

IUPACpropyl 3-(dimethylamino)benzenesulfonate
SMILESCCCOS(=O)(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C11H17NO3S/c1-4-8-15-16(13,14)11-7-5-6-10(9-11)12(2)3/h5-7,9H,4,8H2,1-3H3
InChIKeyQEFLOIPDFXRVNJ-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.87
Rot. Bonds5

About propyl 3-(dimethylamino)benzenesulfonate

propyl 3-(dimethylamino)benzenesulfonate (PubChem CID 175275570) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is propyl 3-(dimethylamino)benzenesulfonate.

Molecular Properties

Compound Namepropyl 3-(dimethylamino)benzenesulfonate
PubChem CID175275570
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Namepropyl 3-(dimethylamino)benzenesulfonate
SMILESCCCOS(=O)(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C11H17NO3S/c1-4-8-15-16(13,14)11-7-5-6-10(9-11)12(2)3/h5-7,9H,4,8H2,1-3H3
InChIKeyQEFLOIPDFXRVNJ-UHFFFAOYSA-N
XLogP1.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-chlorobenzenesulfonate
CID 71397620
propyl 3-propylbenzenesulfonate
CID 139720072
dibutyl benzene-1,3-disulfonate
CID 139702267
propyl 3-(dimethylamino)-4-methylbenzenesulfonate
CID 174903309
decyl 3-methylbenzenesulfonate
CID 174294135
propyl 3,5-dimethylbenzenesulfonate
CID 139720077
N,N-dimethylmethanamine;octyl benzenesulfonate
CID 174627358
3-(dimethylamino)-N-(3-propylpyrazin-2-yl)benzenesulfonamide
CID 167919676
propyl 3-(2-methoxyethoxy)-4-methylbenzenesulfonate
CID 175217951
4-propoxybutyl benzenesulfonate
CID 139894268
3-[[3-(dimethylamino)phenyl]-di(propan-2-yl)-λ4-sulfanyl]-N,N-dimethylaniline
CID 146212515
CID 172858891
CID 172858891

Frequently Asked Questions

What is the IUPAC name of propyl 3-(dimethylamino)benzenesulfonate?
The IUPAC name of propyl 3-(dimethylamino)benzenesulfonate (CID 175275570) is propyl 3-(dimethylamino)benzenesulfonate.
What is the SMILES notation for propyl 3-(dimethylamino)benzenesulfonate?
The canonical SMILES for propyl 3-(dimethylamino)benzenesulfonate is CCCOS(=O)(=O)c1cccc(N(C)C)c1.
What is the InChIKey of propyl 3-(dimethylamino)benzenesulfonate?
The InChIKey is QEFLOIPDFXRVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-4-8-15-16(13,14)11-7-5-6-10(9-11)12(2)3/h5-7,9H,4,8H2,1-3H3.
What are the key properties of propyl 3-(dimethylamino)benzenesulfonate?
propyl 3-(dimethylamino)benzenesulfonate has a molecular weight of 243.33 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(dimethylamino)benzenesulfonate is sourced from PubChem (CID 175275570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).