propylamino 2-phenylethanesulfonate

C11H17NO3S — CID 174374821

IUPACpropylamino 2-phenylethanesulfonate
SMILESCCCNOS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C11H17NO3S/c1-2-9-12-15-16(13,14)10-8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeyKXAZZWMHGSCKIT-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.49
Rot. Bonds7

About propylamino 2-phenylethanesulfonate

propylamino 2-phenylethanesulfonate (PubChem CID 174374821) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is propylamino 2-phenylethanesulfonate.

Molecular Properties

Compound Namepropylamino 2-phenylethanesulfonate
PubChem CID174374821
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Namepropylamino 2-phenylethanesulfonate
SMILESCCCNOS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C11H17NO3S/c1-2-9-12-15-16(13,14)10-8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeyKXAZZWMHGSCKIT-UHFFFAOYSA-N
XLogP1.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-phenylethylamino) methanesulfonate
CID 87093071
iodo 2-phenylethanesulfonate
CID 141112616
prop-2-enyl 2-phenylethanesulfonate
CID 174551127
(4-phenoxyphenyl) 2-phenylethanesulfonate
CID 4012285
N-pentoxy-2-phenylethanamine
CID 57075178
3-ethylsulfonyl-N-(2-phenylethyl)propan-1-amine
CID 65094242
methylsulfonylmethoxymethylbenzene
CID 118027529
N-[(2-methylpropan-2-yl)oxy]-2-phenylethanesulfonamide
CID 82723208
3-(3-phenylpropoxy)-N-propylpropan-1-amine
CID 62485607
(4-chlorophenyl) 2-phenylethanesulfonate
CID 14572616
N-(benzylsulfonylmethyl)propan-1-amine
CID 173193480
naphthalen-2-yl 2-phenylethanesulfonate
CID 3594047

Frequently Asked Questions

What is the IUPAC name of propylamino 2-phenylethanesulfonate?
The IUPAC name of propylamino 2-phenylethanesulfonate (CID 174374821) is propylamino 2-phenylethanesulfonate.
What is the SMILES notation for propylamino 2-phenylethanesulfonate?
The canonical SMILES for propylamino 2-phenylethanesulfonate is CCCNOS(=O)(=O)CCc1ccccc1.
What is the InChIKey of propylamino 2-phenylethanesulfonate?
The InChIKey is KXAZZWMHGSCKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-2-9-12-15-16(13,14)10-8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3.
What are the key properties of propylamino 2-phenylethanesulfonate?
propylamino 2-phenylethanesulfonate has a molecular weight of 243.33 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propylamino 2-phenylethanesulfonate is sourced from PubChem (CID 174374821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).