4-chloropentyl 4-nitrobenzenesulfonate

C11H14ClNO5S — CID 121221877

IUPAC4-chloropentyl 4-nitrobenzenesulfonate
SMILESCC(Cl)CCCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14ClNO5S/c1-9(12)3-2-8-18-19(16,17)11-6-4-10(5-7-11)13(14)15/h4-7,9H,2-3,8H2,1H3
InChIKeyAPENEHNFMOVKIJ-UHFFFAOYSA-N
MW307.75 g/mol
LogP2.71
Rot. Bonds7

About 4-chloropentyl 4-nitrobenzenesulfonate

4-chloropentyl 4-nitrobenzenesulfonate (PubChem CID 121221877) has the molecular formula C11H14ClNO5S and a molecular weight of 307.75 g/mol. Its IUPAC name is 4-chloropentyl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name4-chloropentyl 4-nitrobenzenesulfonate
PubChem CID121221877
Molecular FormulaC11H14ClNO5S
Molecular Weight307.75 g/mol
Exact Mass307.03
IUPAC Name4-chloropentyl 4-nitrobenzenesulfonate
SMILESCC(Cl)CCCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14ClNO5S/c1-9(12)3-2-8-18-19(16,17)11-6-4-10(5-7-11)13(14)15/h4-7,9H,2-3,8H2,1H3
InChIKeyAPENEHNFMOVKIJ-UHFFFAOYSA-N
XLogP2.71
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-methylpent-4-enyl 4-nitrobenzenesulfonate
CID 131850679
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
3-thiocyanatopropyl 4-nitrobenzenesulfonate
CID 102233867
but-3-enyl 4-nitrobenzenesulfonate
CID 11334370
(2-methyl-4-phenylmethoxybutyl) 4-nitrobenzenesulfonate
CID 138560276
4-aminopentyl 4-methylbenzenesulfonate
CID 139903943
(2S,4R)-2-[3-(4-nitrophenyl)sulfonyloxypropyl]-4-(tritylamino)pentanedioic acid
CID 89120259
2-thiophen-2-ylethyl 4-nitrobenzenesulfonate
CID 59356725
[(E)-prop-1-enyl] 4-nitrobenzenesulfonate
CID 91421350
3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate
CID 122455337
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethyl 4-nitrobenzenesulfonate
CID 88912548
2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate
CID 138731853

Frequently Asked Questions

What is the IUPAC name of 4-chloropentyl 4-nitrobenzenesulfonate?
The IUPAC name of 4-chloropentyl 4-nitrobenzenesulfonate (CID 121221877) is 4-chloropentyl 4-nitrobenzenesulfonate.
What is the SMILES notation for 4-chloropentyl 4-nitrobenzenesulfonate?
The canonical SMILES for 4-chloropentyl 4-nitrobenzenesulfonate is CC(Cl)CCCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloropentyl 4-nitrobenzenesulfonate?
The InChIKey is APENEHNFMOVKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO5S/c1-9(12)3-2-8-18-19(16,17)11-6-4-10(5-7-11)13(14)15/h4-7,9H,2-3,8H2,1H3.
What are the key properties of 4-chloropentyl 4-nitrobenzenesulfonate?
4-chloropentyl 4-nitrobenzenesulfonate has a molecular weight of 307.75 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloropentyl 4-nitrobenzenesulfonate is sourced from PubChem (CID 121221877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).