6-chlorohexylsulfamic acid

C6H14ClNO3S — CID 139889503

IUPAC6-chlorohexylsulfamic acid
SMILESO=S(=O)(O)NCCCCCCCl
InChIInChI=1S/C6H14ClNO3S/c7-5-3-1-2-4-6-8-12(9,10)11/h8H,1-6H2,(H,9,10,11)
InChIKeyXOMUQZCBUDGEFC-UHFFFAOYSA-N
MW215.70 g/mol
LogP1.18
Rot. Bonds7

About 6-chlorohexylsulfamic acid

6-chlorohexylsulfamic acid (PubChem CID 139889503) has the molecular formula C6H14ClNO3S and a molecular weight of 215.70 g/mol. Its IUPAC name is 6-chlorohexylsulfamic acid.

Molecular Properties

Compound Name6-chlorohexylsulfamic acid
PubChem CID139889503
Molecular FormulaC6H14ClNO3S
Molecular Weight215.70 g/mol
Exact Mass215.04
IUPAC Name6-chlorohexylsulfamic acid
SMILESO=S(=O)(O)NCCCCCCCl
InChIInChI=1S/C6H14ClNO3S/c7-5-3-1-2-4-6-8-12(9,10)11/h8H,1-6H2,(H,9,10,11)
InChIKeyXOMUQZCBUDGEFC-UHFFFAOYSA-N
XLogP1.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.70
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloropentyl)methanesulfonamide
CID 107322792
10-hydroxydecylsulfamic acid
CID 151793979
3-silylpropylsulfamic acid
CID 175043710
4-fluorobutylsulfamic acid
CID 163287147
methyl N-(5-chloropentylsulfamoyl)carbamate
CID 107322697
3,5-dichloro-N-(6-chlorohexyl)benzenesulfonamide
CID 114008802
N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide
CID 107849083
6-methylheptylsulfamic acid
CID 87283481
3-(6-chlorohexylamino)propane-1-sulfonic acid
CID 150387365
4-bromo-N-(5-chloropentyl)benzenesulfonamide
CID 107322747
6-chloro-N-pentylhexane-1-sulfonamide
CID 57134163
N-[4-(6-chlorohexylsulfamoyl)phenyl]acetamide
CID 107849118

Frequently Asked Questions

What is the IUPAC name of 6-chlorohexylsulfamic acid?
The IUPAC name of 6-chlorohexylsulfamic acid (CID 139889503) is 6-chlorohexylsulfamic acid.
What is the SMILES notation for 6-chlorohexylsulfamic acid?
The canonical SMILES for 6-chlorohexylsulfamic acid is O=S(=O)(O)NCCCCCCCl.
What is the InChIKey of 6-chlorohexylsulfamic acid?
The InChIKey is XOMUQZCBUDGEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14ClNO3S/c7-5-3-1-2-4-6-8-12(9,10)11/h8H,1-6H2,(H,9,10,11).
What are the key properties of 6-chlorohexylsulfamic acid?
6-chlorohexylsulfamic acid has a molecular weight of 215.70 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexylsulfamic acid is sourced from PubChem (CID 139889503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).