[chloro(phenyl)methyl] 4-nitrobenzenesulfonate

C13H10ClNO5S — CID 151342937

IUPAC[chloro(phenyl)methyl] 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OC(Cl)c2ccccc2)cc1
InChIInChI=1S/C13H10ClNO5S/c14-13(10-4-2-1-3-5-10)20-21(18,19)12-8-6-11(7-9-12)15(16)17/h1-9,13H
InChIKeyOKVXMXJRSUIFDX-UHFFFAOYSA-N
MW327.75 g/mol
LogP3.24
Rot. Bonds5

About [chloro(phenyl)methyl] 4-nitrobenzenesulfonate

[chloro(phenyl)methyl] 4-nitrobenzenesulfonate (PubChem CID 151342937) has the molecular formula C13H10ClNO5S and a molecular weight of 327.75 g/mol. Its IUPAC name is [chloro(phenyl)methyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[chloro(phenyl)methyl] 4-nitrobenzenesulfonate
PubChem CID151342937
Molecular FormulaC13H10ClNO5S
Molecular Weight327.75 g/mol
Exact Mass327.00
IUPAC Name[chloro(phenyl)methyl] 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)OC(Cl)c2ccccc2)cc1
InChIInChI=1S/C13H10ClNO5S/c14-13(10-4-2-1-3-5-10)20-21(18,19)12-8-6-11(7-9-12)15(16)17/h1-9,13H
InChIKeyOKVXMXJRSUIFDX-UHFFFAOYSA-N
XLogP3.24
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

1-benzhydryloxy-4-nitrobenzene
CID 7434051
anilino 4-nitrobenzenesulfonate
CID 24975818
pyridin-1-ium-1-yl 4-nitrobenzenesulfonate
CID 57091334
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
CID 54561590
methane;nitrobenzene;sulfuryl dichloride
CID 174890288
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
benzenesulfonyl 4-nitrobenzoate
CID 11197556
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
(4-nitrophenyl)-phenylmethanamine
CID 19975165
[chloro-(4-nitrophenyl)methyl] formate
CID 141219396

Frequently Asked Questions

What is the IUPAC name of [chloro(phenyl)methyl] 4-nitrobenzenesulfonate?
The IUPAC name of [chloro(phenyl)methyl] 4-nitrobenzenesulfonate (CID 151342937) is [chloro(phenyl)methyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [chloro(phenyl)methyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [chloro(phenyl)methyl] 4-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)OC(Cl)c2ccccc2)cc1.
What is the InChIKey of [chloro(phenyl)methyl] 4-nitrobenzenesulfonate?
The InChIKey is OKVXMXJRSUIFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO5S/c14-13(10-4-2-1-3-5-10)20-21(18,19)12-8-6-11(7-9-12)15(16)17/h1-9,13H.
What are the key properties of [chloro(phenyl)methyl] 4-nitrobenzenesulfonate?
[chloro(phenyl)methyl] 4-nitrobenzenesulfonate has a molecular weight of 327.75 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(phenyl)methyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 151342937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).