2-(4-chloro-2-nitrophenyl)sulfinylethanol

C8H8ClNO4S — CID 117060540

IUPAC2-(4-chloro-2-nitrophenyl)sulfinylethanol
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)CCO
InChIInChI=1S/C8H8ClNO4S/c9-6-1-2-8(15(14)4-3-11)7(5-6)10(12)13/h1-2,5,11H,3-4H2
InChIKeyHWWVRQMOPQVEHG-UHFFFAOYSA-N
MW249.67 g/mol
LogP1.35
Rot. Bonds4

About 2-(4-chloro-2-nitrophenyl)sulfinylethanol

2-(4-chloro-2-nitrophenyl)sulfinylethanol (PubChem CID 117060540) has the molecular formula C8H8ClNO4S and a molecular weight of 249.67 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenyl)sulfinylethanol.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenyl)sulfinylethanol
PubChem CID117060540
Molecular FormulaC8H8ClNO4S
Molecular Weight249.67 g/mol
Exact Mass248.99
IUPAC Name2-(4-chloro-2-nitrophenyl)sulfinylethanol
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)CCO
InChIInChI=1S/C8H8ClNO4S/c9-6-1-2-8(15(14)4-3-11)7(5-6)10(12)13/h1-2,5,11H,3-4H2
InChIKeyHWWVRQMOPQVEHG-UHFFFAOYSA-N
XLogP1.35
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.67
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol
CID 169485317
2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol
CID 2829608
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
2,4-dinitro-1-pentylsulfinylbenzene
CID 154197608
4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline
CID 81184332
[4-(4-chloro-2-nitrophenoxy)cyclohexyl]methanol
CID 106825751
1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone
CID 64640115
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
CID 58697900
CID 58697900
4-chloro-2-nitroaniline
CID 6979
(4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate
CID 40601095

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenyl)sulfinylethanol?
The IUPAC name of 2-(4-chloro-2-nitrophenyl)sulfinylethanol (CID 117060540) is 2-(4-chloro-2-nitrophenyl)sulfinylethanol.
What is the SMILES notation for 2-(4-chloro-2-nitrophenyl)sulfinylethanol?
The canonical SMILES for 2-(4-chloro-2-nitrophenyl)sulfinylethanol is O=[N+]([O-])c1cc(Cl)ccc1S(=O)CCO.
What is the InChIKey of 2-(4-chloro-2-nitrophenyl)sulfinylethanol?
The InChIKey is HWWVRQMOPQVEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO4S/c9-6-1-2-8(15(14)4-3-11)7(5-6)10(12)13/h1-2,5,11H,3-4H2.
What are the key properties of 2-(4-chloro-2-nitrophenyl)sulfinylethanol?
2-(4-chloro-2-nitrophenyl)sulfinylethanol has a molecular weight of 249.67 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenyl)sulfinylethanol is sourced from PubChem (CID 117060540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).