propylsulfonyl 3-aminobenzoate

C10H13NO4S — CID 174234323

IUPACpropylsulfonyl 3-aminobenzoate
SMILESCCCS(=O)(=O)OC(=O)c1cccc(N)c1
InChIInChI=1S/C10H13NO4S/c1-2-6-16(13,14)15-10(12)8-4-3-5-9(11)7-8/h3-5,7H,2,6,11H2,1H3
InChIKeyBGQUDJAPPGMRQL-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.17
Rot. Bonds4

About propylsulfonyl 3-aminobenzoate

propylsulfonyl 3-aminobenzoate (PubChem CID 174234323) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is propylsulfonyl 3-aminobenzoate.

Molecular Properties

Compound Namepropylsulfonyl 3-aminobenzoate
PubChem CID174234323
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Namepropylsulfonyl 3-aminobenzoate
SMILESCCCS(=O)(=O)OC(=O)c1cccc(N)c1
InChIInChI=1S/C10H13NO4S/c1-2-6-16(13,14)15-10(12)8-4-3-5-9(11)7-8/h3-5,7H,2,6,11H2,1H3
InChIKeyBGQUDJAPPGMRQL-UHFFFAOYSA-N
XLogP1.17
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethylsulfonyloxycarbonylbenzoic acid
CID 174987299
tetradecyl 3-aminobenzoate
CID 139931873
2-methylpropyl 3-aminobenzoate
CID 15914844
3-aminobenzoic acid;ethyl methanesulfonate
CID 87944736
2-methyl-3-propylsulfonyloxycarbonylbenzoic acid
CID 174844395
sodium;3-(tripropyl-λ4-sulfanyl)oxycarbonylbenzoic acid;hydroxide
CID 140685993
1-(3-aminophenyl)propan-1-one;propane
CID 145257024
3-aminobenzoic acid;ethoxyethane
CID 70021717
1-O-[2-(3-aminobenzoyl)oxyethyl] 3-O-ethyl 2-propylpropanedioate
CID 174331683
benzyl 3-aminobenzoate;methanol
CID 142867139
(4-aminobenzoyl) 3-aminobenzoate
CID 57114874
prop-2-enyl 3-aminobenzoate;hydrochloride
CID 18930598

Frequently Asked Questions

What is the IUPAC name of propylsulfonyl 3-aminobenzoate?
The IUPAC name of propylsulfonyl 3-aminobenzoate (CID 174234323) is propylsulfonyl 3-aminobenzoate.
What is the SMILES notation for propylsulfonyl 3-aminobenzoate?
The canonical SMILES for propylsulfonyl 3-aminobenzoate is CCCS(=O)(=O)OC(=O)c1cccc(N)c1.
What is the InChIKey of propylsulfonyl 3-aminobenzoate?
The InChIKey is BGQUDJAPPGMRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-2-6-16(13,14)15-10(12)8-4-3-5-9(11)7-8/h3-5,7H,2,6,11H2,1H3.
What are the key properties of propylsulfonyl 3-aminobenzoate?
propylsulfonyl 3-aminobenzoate has a molecular weight of 243.28 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propylsulfonyl 3-aminobenzoate is sourced from PubChem (CID 174234323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).