3-chloro-4-(4-nitrophenyl)sulfinylbutan-1-ol

C10H12ClNO4S — CID 70527134

IUPAC3-chloro-4-(4-nitrophenyl)sulfinylbutan-1-ol
SMILESO=[N+]([O-])c1ccc(S(=O)CC(Cl)CCO)cc1
InChIInChI=1S/C10H12ClNO4S/c11-8(5-6-13)7-17(16)10-3-1-9(2-4-10)12(14)15/h1-4,8,13H,5-7H2
InChIKeyRMUMWQXISQHRIB-UHFFFAOYSA-N
MW277.73 g/mol
LogP1.69
Rot. Bonds6

About 3-chloro-4-(4-nitrophenyl)sulfinylbutan-1-ol

3-chloro-4-(4-nitrophenyl)sulfinylbutan-1-ol (PubChem CID 70527134) has the molecular formula C10H12ClNO4S and a molecular weight of 277.73 g/mol. Its IUPAC name is 3-chloro-4-(4-nitrophenyl)sulfinylbutan-1-ol.

Molecular Properties

Compound Name3-chloro-4-(4-nitrophenyl)sulfinylbutan-1-ol
PubChem CID70527134
Molecular FormulaC10H12ClNO4S
Molecular Weight277.73 g/mol
Exact Mass277.02
IUPAC Name3-chloro-4-(4-nitrophenyl)sulfinylbutan-1-ol
SMILESO=[N+]([O-])c1ccc(S(=O)CC(Cl)CCO)cc1
InChIInChI=1S/C10H12ClNO4S/c11-8(5-6-13)7-17(16)10-3-1-9(2-4-10)12(14)15/h1-4,8,13H,5-7H2
InChIKeyRMUMWQXISQHRIB-UHFFFAOYSA-N
XLogP1.69
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[1-amino-2-chloro-3-(4-nitrophenyl)sulfinylpropyl] 2,2,2-trifluoroacetate
CID 70413304
N-ethyl-1-(4-nitrophenyl)sulfinylbutan-2-amine
CID 64653273
3,3-dimethyl-1-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine
CID 64651859
(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277
1-[(R)-butylsulfinyl]-4-nitrobenzene
CID 124629789
1-butylsulfinyl-4-nitrobenzene
CID 12617400
1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene
CID 132605369
zinc bis(4-nitrobenzenesulfinate)
CID 6098243
1-cyclopentyl-N-ethyl-2-(4-nitrophenyl)sulfinylethanamine
CID 104754647
4-nitro-N,N-di(propan-2-yl)benzenesulfinamide
CID 146355841
2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone
CID 64640924
2-(4-nitrophenyl)sulfinylpropanoic acid
CID 61302571

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-nitrophenyl)sulfinylbutan-1-ol?
The IUPAC name of 3-chloro-4-(4-nitrophenyl)sulfinylbutan-1-ol (CID 70527134) is 3-chloro-4-(4-nitrophenyl)sulfinylbutan-1-ol.
What is the SMILES notation for 3-chloro-4-(4-nitrophenyl)sulfinylbutan-1-ol?
The canonical SMILES for 3-chloro-4-(4-nitrophenyl)sulfinylbutan-1-ol is O=[N+]([O-])c1ccc(S(=O)CC(Cl)CCO)cc1.
What is the InChIKey of 3-chloro-4-(4-nitrophenyl)sulfinylbutan-1-ol?
The InChIKey is RMUMWQXISQHRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4S/c11-8(5-6-13)7-17(16)10-3-1-9(2-4-10)12(14)15/h1-4,8,13H,5-7H2.
What are the key properties of 3-chloro-4-(4-nitrophenyl)sulfinylbutan-1-ol?
3-chloro-4-(4-nitrophenyl)sulfinylbutan-1-ol has a molecular weight of 277.73 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-nitrophenyl)sulfinylbutan-1-ol is sourced from PubChem (CID 70527134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).