(2-chloro-6-nitrophenyl) butane-1-sulfonate

C10H12ClNO5S — CID 54565215

IUPAC(2-chloro-6-nitrophenyl) butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H12ClNO5S/c1-2-3-7-18(15,16)17-10-8(11)5-4-6-9(10)12(13)14/h4-6H,2-3,7H2,1H3
InChIKeyZTIHEDFJUGVLHH-UHFFFAOYSA-N
MW293.73 g/mol
LogP2.76
Rot. Bonds6

About (2-chloro-6-nitrophenyl) butane-1-sulfonate

(2-chloro-6-nitrophenyl) butane-1-sulfonate (PubChem CID 54565215) has the molecular formula C10H12ClNO5S and a molecular weight of 293.73 g/mol. Its IUPAC name is (2-chloro-6-nitrophenyl) butane-1-sulfonate.

Molecular Properties

Compound Name(2-chloro-6-nitrophenyl) butane-1-sulfonate
PubChem CID54565215
Molecular FormulaC10H12ClNO5S
Molecular Weight293.73 g/mol
Exact Mass293.01
IUPAC Name(2-chloro-6-nitrophenyl) butane-1-sulfonate
SMILESCCCCS(=O)(=O)Oc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H12ClNO5S/c1-2-3-7-18(15,16)17-10-8(11)5-4-6-9(10)12(13)14/h4-6H,2-3,7H2,1H3
InChIKeyZTIHEDFJUGVLHH-UHFFFAOYSA-N
XLogP2.76
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-chloro-3-nitro-2-propylsulfonylbenzene
CID 117063576
1-(2-chloro-6-nitrophenoxy)propan-2-one
CID 103764387
1-chloro-2-(chloromethoxy)-3-nitrobenzene
CID 107715606
1-(2-chloro-6-nitrophenoxy)-3-methylpentan-2-one
CID 103864101
(4-chlorophenyl) 4-(2-chloro-6-nitrophenoxy)benzenesulfonate
CID 2797610
3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol
CID 103931748
3-(2-chloro-6-nitrophenoxy)-2-propoxycyclobutan-1-ol
CID 107942675
2-chloro-6-nitro-N-octylaniline
CID 115569026
3-(2-chloro-6-nitrophenoxy)-N-propylcyclobutan-1-amine
CID 107719208
(2,4,6-trichloropyrimidin-5-yl) butane-1-sulfonate
CID 174629808
1-[4-(2-chloro-6-nitrophenoxy)phenyl]ethanol
CID 107717274
2-(2-chloro-6-nitrophenoxy)ethanimidamide
CID 107717032

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-nitrophenyl) butane-1-sulfonate?
The IUPAC name of (2-chloro-6-nitrophenyl) butane-1-sulfonate (CID 54565215) is (2-chloro-6-nitrophenyl) butane-1-sulfonate.
What is the SMILES notation for (2-chloro-6-nitrophenyl) butane-1-sulfonate?
The canonical SMILES for (2-chloro-6-nitrophenyl) butane-1-sulfonate is CCCCS(=O)(=O)Oc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of (2-chloro-6-nitrophenyl) butane-1-sulfonate?
The InChIKey is ZTIHEDFJUGVLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO5S/c1-2-3-7-18(15,16)17-10-8(11)5-4-6-9(10)12(13)14/h4-6H,2-3,7H2,1H3.
What are the key properties of (2-chloro-6-nitrophenyl) butane-1-sulfonate?
(2-chloro-6-nitrophenyl) butane-1-sulfonate has a molecular weight of 293.73 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-nitrophenyl) butane-1-sulfonate is sourced from PubChem (CID 54565215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).