2-butylsulfonylethyl 4-nitrobenzoate

C13H17NO6S — CID 44564525

IUPAC2-butylsulfonylethyl 4-nitrobenzoate
SMILESCCCCS(=O)(=O)CCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO6S/c1-2-3-9-21(18,19)10-8-20-13(15)11-4-6-12(7-5-11)14(16)17/h4-7H,2-3,8-10H2,1H3
InChIKeyQEOZNPLDGRQRPQ-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.97
Rot. Bonds8

About 2-butylsulfonylethyl 4-nitrobenzoate

2-butylsulfonylethyl 4-nitrobenzoate (PubChem CID 44564525) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-butylsulfonylethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-butylsulfonylethyl 4-nitrobenzoate
PubChem CID44564525
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-butylsulfonylethyl 4-nitrobenzoate
SMILESCCCCS(=O)(=O)CCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO6S/c1-2-3-9-21(18,19)10-8-20-13(15)11-4-6-12(7-5-11)14(16)17/h4-7H,2-3,8-10H2,1H3
InChIKeyQEOZNPLDGRQRPQ-UHFFFAOYSA-N
XLogP1.97
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfonylethyl 4-nitrobenzoate?
The IUPAC name of 2-butylsulfonylethyl 4-nitrobenzoate (CID 44564525) is 2-butylsulfonylethyl 4-nitrobenzoate.
What is the SMILES notation for 2-butylsulfonylethyl 4-nitrobenzoate?
The canonical SMILES for 2-butylsulfonylethyl 4-nitrobenzoate is CCCCS(=O)(=O)CCOC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-butylsulfonylethyl 4-nitrobenzoate?
The InChIKey is QEOZNPLDGRQRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-2-3-9-21(18,19)10-8-20-13(15)11-4-6-12(7-5-11)14(16)17/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 2-butylsulfonylethyl 4-nitrobenzoate?
2-butylsulfonylethyl 4-nitrobenzoate has a molecular weight of 315.35 g/mol, XLogP of 1.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonylethyl 4-nitrobenzoate is sourced from PubChem (CID 44564525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).