(4-amino-4-oxobutyl) 2-chloro-4-(2,4-difluorophenyl)benzenesulfonate

C16H14ClF2NO4S — CID 87323480

IUPAC(4-amino-4-oxobutyl) 2-chloro-4-(2,4-difluorophenyl)benzenesulfonate
SMILESNC(=O)CCCOS(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1Cl
InChIInChI=1S/C16H14ClF2NO4S/c17-13-8-10(12-5-4-11(18)9-14(12)19)3-6-15(13)25(22,23)24-7-1-2-16(20)21/h3-6,8-9H,1-2,7H2,(H2,20,21)
InChIKeyDSJRZODAPOHVEY-UHFFFAOYSA-N
MW389.81 g/mol
LogP3.26
Rot. Bonds7

About (4-amino-4-oxobutyl) 2-chloro-4-(2,4-difluorophenyl)benzenesulfonate

(4-amino-4-oxobutyl) 2-chloro-4-(2,4-difluorophenyl)benzenesulfonate (PubChem CID 87323480) has the molecular formula C16H14ClF2NO4S and a molecular weight of 389.81 g/mol. Its IUPAC name is (4-amino-4-oxobutyl) 2-chloro-4-(2,4-difluorophenyl)benzenesulfonate.

Molecular Properties

Compound Name(4-amino-4-oxobutyl) 2-chloro-4-(2,4-difluorophenyl)benzenesulfonate
PubChem CID87323480
Molecular FormulaC16H14ClF2NO4S
Molecular Weight389.81 g/mol
Exact Mass389.03
IUPAC Name(4-amino-4-oxobutyl) 2-chloro-4-(2,4-difluorophenyl)benzenesulfonate
SMILESNC(=O)CCCOS(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1Cl
InChIInChI=1S/C16H14ClF2NO4S/c17-13-8-10(12-5-4-11(18)9-14(12)19)3-6-15(13)25(22,23)24-7-1-2-16(20)21/h3-6,8-9H,1-2,7H2,(H2,20,21)
InChIKeyDSJRZODAPOHVEY-UHFFFAOYSA-N
XLogP3.26
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxobutyl) 2-chloro-4-(2,4-difluorophenyl)benzenesulfonate?
The IUPAC name of (4-amino-4-oxobutyl) 2-chloro-4-(2,4-difluorophenyl)benzenesulfonate (CID 87323480) is (4-amino-4-oxobutyl) 2-chloro-4-(2,4-difluorophenyl)benzenesulfonate.
What is the SMILES notation for (4-amino-4-oxobutyl) 2-chloro-4-(2,4-difluorophenyl)benzenesulfonate?
The canonical SMILES for (4-amino-4-oxobutyl) 2-chloro-4-(2,4-difluorophenyl)benzenesulfonate is NC(=O)CCCOS(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1Cl.
What is the InChIKey of (4-amino-4-oxobutyl) 2-chloro-4-(2,4-difluorophenyl)benzenesulfonate?
The InChIKey is DSJRZODAPOHVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2NO4S/c17-13-8-10(12-5-4-11(18)9-14(12)19)3-6-15(13)25(22,23)24-7-1-2-16(20)21/h3-6,8-9H,1-2,7H2,(H2,20,21).
What are the key properties of (4-amino-4-oxobutyl) 2-chloro-4-(2,4-difluorophenyl)benzenesulfonate?
(4-amino-4-oxobutyl) 2-chloro-4-(2,4-difluorophenyl)benzenesulfonate has a molecular weight of 389.81 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-oxobutyl) 2-chloro-4-(2,4-difluorophenyl)benzenesulfonate is sourced from PubChem (CID 87323480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).