2-(3-nitro-5-propan-2-yloxyphenyl)sulfanylethanesulfonyl chloride

C11H14ClNO5S2 — CID 80743678

IUPAC2-(3-nitro-5-propan-2-yloxyphenyl)sulfanylethanesulfonyl chloride
SMILESCC(C)Oc1cc(SCCS(=O)(=O)Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14ClNO5S2/c1-8(2)18-10-5-9(13(14)15)6-11(7-10)19-3-4-20(12,16)17/h5-8H,3-4H2,1-2H3
InChIKeyFEFHAHGSXJATKE-UHFFFAOYSA-N
MW339.82 g/mol
LogP3.04
Rot. Bonds7

About 2-(3-nitro-5-propan-2-yloxyphenyl)sulfanylethanesulfonyl chloride

2-(3-nitro-5-propan-2-yloxyphenyl)sulfanylethanesulfonyl chloride (PubChem CID 80743678) has the molecular formula C11H14ClNO5S2 and a molecular weight of 339.82 g/mol. Its IUPAC name is 2-(3-nitro-5-propan-2-yloxyphenyl)sulfanylethanesulfonyl chloride.

Molecular Properties

Compound Name2-(3-nitro-5-propan-2-yloxyphenyl)sulfanylethanesulfonyl chloride
PubChem CID80743678
Molecular FormulaC11H14ClNO5S2
Molecular Weight339.82 g/mol
Exact Mass339.00
IUPAC Name2-(3-nitro-5-propan-2-yloxyphenyl)sulfanylethanesulfonyl chloride
SMILESCC(C)Oc1cc(SCCS(=O)(=O)Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14ClNO5S2/c1-8(2)18-10-5-9(13(14)15)6-11(7-10)19-3-4-20(12,16)17/h5-8H,3-4H2,1-2H3
InChIKeyFEFHAHGSXJATKE-UHFFFAOYSA-N
XLogP3.04
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-nitro-5-propan-2-yloxybenzenesulfonyl chloride
CID 80743116
1-(2-chloroethylsulfonyl)-3-nitro-5-propan-2-yloxybenzene
CID 80736609
1-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene
CID 80737157
3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine
CID 80743433
1-(3-chloro-2-methylpropyl)sulfanyl-3-methoxy-5-nitrobenzene
CID 80737439
N-(1-methoxypropan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80722068
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
N-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine
CID 80743431
2-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid
CID 80738257
[3-(3-nitro-5-propan-2-yloxyphenoxy)cyclobutyl]methanamine
CID 80742979
N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80724491
2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
CID 115306241

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-5-propan-2-yloxyphenyl)sulfanylethanesulfonyl chloride?
The IUPAC name of 2-(3-nitro-5-propan-2-yloxyphenyl)sulfanylethanesulfonyl chloride (CID 80743678) is 2-(3-nitro-5-propan-2-yloxyphenyl)sulfanylethanesulfonyl chloride.
What is the SMILES notation for 2-(3-nitro-5-propan-2-yloxyphenyl)sulfanylethanesulfonyl chloride?
The canonical SMILES for 2-(3-nitro-5-propan-2-yloxyphenyl)sulfanylethanesulfonyl chloride is CC(C)Oc1cc(SCCS(=O)(=O)Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitro-5-propan-2-yloxyphenyl)sulfanylethanesulfonyl chloride?
The InChIKey is FEFHAHGSXJATKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO5S2/c1-8(2)18-10-5-9(13(14)15)6-11(7-10)19-3-4-20(12,16)17/h5-8H,3-4H2,1-2H3.
What are the key properties of 2-(3-nitro-5-propan-2-yloxyphenyl)sulfanylethanesulfonyl chloride?
2-(3-nitro-5-propan-2-yloxyphenyl)sulfanylethanesulfonyl chloride has a molecular weight of 339.82 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-5-propan-2-yloxyphenyl)sulfanylethanesulfonyl chloride is sourced from PubChem (CID 80743678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).