2-(3-chlorosulfonyl-5-nitrophenyl)sulfonylethyl hydrogen sulfate

C8H8ClNO10S3 — CID 172969456

IUPAC2-(3-chlorosulfonyl-5-nitrophenyl)sulfonylethyl hydrogen sulfate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(S(=O)(=O)CCOS(=O)(=O)O)c1
InChIInChI=1S/C8H8ClNO10S3/c9-22(15,16)8-4-6(10(11)12)3-7(5-8)21(13,14)2-1-20-23(17,18)19/h3-5H,1-2H2,(H,17,18,19)
InChIKeyUDYXNOZTFKKTQY-UHFFFAOYSA-N
MW409.80 g/mol
LogP0.12
Rot. Bonds7

About 2-(3-chlorosulfonyl-5-nitrophenyl)sulfonylethyl hydrogen sulfate

2-(3-chlorosulfonyl-5-nitrophenyl)sulfonylethyl hydrogen sulfate (PubChem CID 172969456) has the molecular formula C8H8ClNO10S3 and a molecular weight of 409.80 g/mol. Its IUPAC name is 2-(3-chlorosulfonyl-5-nitrophenyl)sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-(3-chlorosulfonyl-5-nitrophenyl)sulfonylethyl hydrogen sulfate
PubChem CID172969456
Molecular FormulaC8H8ClNO10S3
Molecular Weight409.80 g/mol
Exact Mass408.90
IUPAC Name2-(3-chlorosulfonyl-5-nitrophenyl)sulfonylethyl hydrogen sulfate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(S(=O)(=O)CCOS(=O)(=O)O)c1
InChIInChI=1S/C8H8ClNO10S3/c9-22(15,16)8-4-6(10(11)12)3-7(5-8)21(13,14)2-1-20-23(17,18)19/h3-5H,1-2H2,(H,17,18,19)
InChIKeyUDYXNOZTFKKTQY-UHFFFAOYSA-N
XLogP0.12
TPSA175.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 3-chlorosulfonyl-5-nitrobenzoate
CID 65373531
5-nitrobenzene-1,3-disulfonyl chloride;toluene
CID 172969890
methyl 3-chlorosulfonyl-5-nitrobenzoate
CID 43436723
3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate
CID 65395988
3-nitro-5-propan-2-yloxybenzenesulfonyl chloride
CID 80743116
1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate
CID 65374736
1-(3-chloropropylsulfonyl)-3-methyl-5-nitrobenzene
CID 112649405
1-(3-chloropropylsulfonyl)-3-ethoxy-5-nitrobenzene
CID 80737819
1-(2-chloroethylsulfonyl)-3-nitro-5-propan-2-yloxybenzene
CID 80736609
2-[4-(aminomethoxy)phenyl]sulfonylethyl hydrogen sulfate
CID 54164384
2-(4-nitrophenyl)sulfonylethyl carbamoperoxoate
CID 87222562
6-(3-nitrophenyl)sulfonylhexan-1-ol
CID 178017887

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorosulfonyl-5-nitrophenyl)sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-(3-chlorosulfonyl-5-nitrophenyl)sulfonylethyl hydrogen sulfate (CID 172969456) is 2-(3-chlorosulfonyl-5-nitrophenyl)sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-(3-chlorosulfonyl-5-nitrophenyl)sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-(3-chlorosulfonyl-5-nitrophenyl)sulfonylethyl hydrogen sulfate is O=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(S(=O)(=O)CCOS(=O)(=O)O)c1.
What is the InChIKey of 2-(3-chlorosulfonyl-5-nitrophenyl)sulfonylethyl hydrogen sulfate?
The InChIKey is UDYXNOZTFKKTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO10S3/c9-22(15,16)8-4-6(10(11)12)3-7(5-8)21(13,14)2-1-20-23(17,18)19/h3-5H,1-2H2,(H,17,18,19).
What are the key properties of 2-(3-chlorosulfonyl-5-nitrophenyl)sulfonylethyl hydrogen sulfate?
2-(3-chlorosulfonyl-5-nitrophenyl)sulfonylethyl hydrogen sulfate has a molecular weight of 409.80 g/mol, XLogP of 0.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorosulfonyl-5-nitrophenyl)sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 172969456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).