3-decoxycarbonyl-4-(ethylamino)benzenesulfonic acid

C19H31NO5S — CID 90248471

IUPAC3-decoxycarbonyl-4-(ethylamino)benzenesulfonic acid
SMILESCCCCCCCCCCOC(=O)c1cc(S(=O)(=O)O)ccc1NCC
InChIInChI=1S/C19H31NO5S/c1-3-5-6-7-8-9-10-11-14-25-19(21)17-15-16(26(22,23)24)12-13-18(17)20-4-2/h12-13,15,20H,3-11,14H2,1-2H3,(H,22,23,24)
InChIKeyWHELBKJZNORJJH-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.66
Rot. Bonds13

About 3-decoxycarbonyl-4-(ethylamino)benzenesulfonic acid

3-decoxycarbonyl-4-(ethylamino)benzenesulfonic acid (PubChem CID 90248471) has the molecular formula C19H31NO5S and a molecular weight of 385.53 g/mol. Its IUPAC name is 3-decoxycarbonyl-4-(ethylamino)benzenesulfonic acid.

Molecular Properties

Compound Name3-decoxycarbonyl-4-(ethylamino)benzenesulfonic acid
PubChem CID90248471
Molecular FormulaC19H31NO5S
Molecular Weight385.53 g/mol
Exact Mass385.19
IUPAC Name3-decoxycarbonyl-4-(ethylamino)benzenesulfonic acid
SMILESCCCCCCCCCCOC(=O)c1cc(S(=O)(=O)O)ccc1NCC
InChIInChI=1S/C19H31NO5S/c1-3-5-6-7-8-9-10-11-14-25-19(21)17-15-16(26(22,23)24)12-13-18(17)20-4-2/h12-13,15,20H,3-11,14H2,1-2H3,(H,22,23,24)
InChIKeyWHELBKJZNORJJH-UHFFFAOYSA-N
XLogP4.66
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-decoxycarbonyl-4-(ethylamino)benzenesulfonic acid?
The IUPAC name of 3-decoxycarbonyl-4-(ethylamino)benzenesulfonic acid (CID 90248471) is 3-decoxycarbonyl-4-(ethylamino)benzenesulfonic acid.
What is the SMILES notation for 3-decoxycarbonyl-4-(ethylamino)benzenesulfonic acid?
The canonical SMILES for 3-decoxycarbonyl-4-(ethylamino)benzenesulfonic acid is CCCCCCCCCCOC(=O)c1cc(S(=O)(=O)O)ccc1NCC.
What is the InChIKey of 3-decoxycarbonyl-4-(ethylamino)benzenesulfonic acid?
The InChIKey is WHELBKJZNORJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO5S/c1-3-5-6-7-8-9-10-11-14-25-19(21)17-15-16(26(22,23)24)12-13-18(17)20-4-2/h12-13,15,20H,3-11,14H2,1-2H3,(H,22,23,24).
What are the key properties of 3-decoxycarbonyl-4-(ethylamino)benzenesulfonic acid?
3-decoxycarbonyl-4-(ethylamino)benzenesulfonic acid has a molecular weight of 385.53 g/mol, XLogP of 4.66, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decoxycarbonyl-4-(ethylamino)benzenesulfonic acid is sourced from PubChem (CID 90248471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).