phenyl N-(3-chloropropyl)-N-phenoxysulfonylsulfamate

C15H16ClNO6S2 — CID 57268464

IUPACphenyl N-(3-chloropropyl)-N-phenoxysulfonylsulfamate
SMILESO=S(=O)(Oc1ccccc1)N(CCCCl)S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C15H16ClNO6S2/c16-12-7-13-17(24(18,19)22-14-8-3-1-4-9-14)25(20,21)23-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
InChIKeyJOCALYREYWXCLW-UHFFFAOYSA-N
MW405.88 g/mol
LogP2.56
Rot. Bonds9

About phenyl N-(3-chloropropyl)-N-phenoxysulfonylsulfamate

phenyl N-(3-chloropropyl)-N-phenoxysulfonylsulfamate (PubChem CID 57268464) has the molecular formula C15H16ClNO6S2 and a molecular weight of 405.88 g/mol. Its IUPAC name is phenyl N-(3-chloropropyl)-N-phenoxysulfonylsulfamate.

Molecular Properties

Compound Namephenyl N-(3-chloropropyl)-N-phenoxysulfonylsulfamate
PubChem CID57268464
Molecular FormulaC15H16ClNO6S2
Molecular Weight405.88 g/mol
Exact Mass405.01
IUPAC Namephenyl N-(3-chloropropyl)-N-phenoxysulfonylsulfamate
SMILESO=S(=O)(Oc1ccccc1)N(CCCCl)S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C15H16ClNO6S2/c16-12-7-13-17(24(18,19)22-14-8-3-1-4-9-14)25(20,21)23-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
InChIKeyJOCALYREYWXCLW-UHFFFAOYSA-N
XLogP2.56
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl N-(3-chloropropyl)-N-phenoxysulfonylsulfamate?
The IUPAC name of phenyl N-(3-chloropropyl)-N-phenoxysulfonylsulfamate (CID 57268464) is phenyl N-(3-chloropropyl)-N-phenoxysulfonylsulfamate.
What is the SMILES notation for phenyl N-(3-chloropropyl)-N-phenoxysulfonylsulfamate?
The canonical SMILES for phenyl N-(3-chloropropyl)-N-phenoxysulfonylsulfamate is O=S(=O)(Oc1ccccc1)N(CCCCl)S(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-(3-chloropropyl)-N-phenoxysulfonylsulfamate?
The InChIKey is JOCALYREYWXCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO6S2/c16-12-7-13-17(24(18,19)22-14-8-3-1-4-9-14)25(20,21)23-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2.
What are the key properties of phenyl N-(3-chloropropyl)-N-phenoxysulfonylsulfamate?
phenyl N-(3-chloropropyl)-N-phenoxysulfonylsulfamate has a molecular weight of 405.88 g/mol, XLogP of 2.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(3-chloropropyl)-N-phenoxysulfonylsulfamate is sourced from PubChem (CID 57268464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).