butyl 4-nitrobenzenesulfinate

C10H13NO4S — CID 86164015

IUPACbutyl 4-nitrobenzenesulfinate
SMILESCCCCOS(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO4S/c1-2-3-8-15-16(14)10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3
InChIKeyXTKKOSGQQAXTDD-UHFFFAOYSA-N
MW243.28 g/mol
LogP2.43
Rot. Bonds6

About butyl 4-nitrobenzenesulfinate

butyl 4-nitrobenzenesulfinate (PubChem CID 86164015) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is butyl 4-nitrobenzenesulfinate.

Molecular Properties

Compound Namebutyl 4-nitrobenzenesulfinate
PubChem CID86164015
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Namebutyl 4-nitrobenzenesulfinate
SMILESCCCCOS(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO4S/c1-2-3-8-15-16(14)10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3
InChIKeyXTKKOSGQQAXTDD-UHFFFAOYSA-N
XLogP2.43
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(R)-butylsulfinyl]-4-nitrobenzene
CID 124629789
1-butylsulfinyl-4-nitrobenzene
CID 12617400
1-nitro-4-octadecoxybenzene
CID 4258205
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
2-butoxyethyl 4-nitrobenzoate
CID 3018330
1-butylsulfanyl-4-nitrobenzene
CID 12617397
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
butyl N-(4-nitrophenyl)carbamate
CID 522878
4-nitrophenol;1-nonoxynonane
CID 69294501
1-nitro-4-pentoxysulfanylbenzene
CID 86164010
didecyl (4-nitrophenyl) phosphate
CID 71347067
1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 91735345

Frequently Asked Questions

What is the IUPAC name of butyl 4-nitrobenzenesulfinate?
The IUPAC name of butyl 4-nitrobenzenesulfinate (CID 86164015) is butyl 4-nitrobenzenesulfinate.
What is the SMILES notation for butyl 4-nitrobenzenesulfinate?
The canonical SMILES for butyl 4-nitrobenzenesulfinate is CCCCOS(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of butyl 4-nitrobenzenesulfinate?
The InChIKey is XTKKOSGQQAXTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-2-3-8-15-16(14)10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3.
What are the key properties of butyl 4-nitrobenzenesulfinate?
butyl 4-nitrobenzenesulfinate has a molecular weight of 243.28 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-nitrobenzenesulfinate is sourced from PubChem (CID 86164015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).