(1,3-dichloro-2-methylpropyl)sulfamic acid

C4H9Cl2NO3S — CID 57178181

IUPAC(1,3-dichloro-2-methylpropyl)sulfamic acid
SMILESCC(CCl)C(Cl)NS(=O)(=O)O
InChIInChI=1S/C4H9Cl2NO3S/c1-3(2-5)4(6)7-11(8,9)10/h3-4,7H,2H2,1H3,(H,8,9,10)
InChIKeyPLXFKTPCMIQLNL-UHFFFAOYSA-N
MW222.09 g/mol
LogP0.82
Rot. Bonds4

About (1,3-dichloro-2-methylpropyl)sulfamic acid

(1,3-dichloro-2-methylpropyl)sulfamic acid (PubChem CID 57178181) has the molecular formula C4H9Cl2NO3S and a molecular weight of 222.09 g/mol. Its IUPAC name is (1,3-dichloro-2-methylpropyl)sulfamic acid.

Molecular Properties

Compound Name(1,3-dichloro-2-methylpropyl)sulfamic acid
PubChem CID57178181
Molecular FormulaC4H9Cl2NO3S
Molecular Weight222.09 g/mol
Exact Mass220.97
IUPAC Name(1,3-dichloro-2-methylpropyl)sulfamic acid
SMILESCC(CCl)C(Cl)NS(=O)(=O)O
InChIInChI=1S/C4H9Cl2NO3S/c1-3(2-5)4(6)7-11(8,9)10/h3-4,7H,2H2,1H3,(H,8,9,10)
InChIKeyPLXFKTPCMIQLNL-UHFFFAOYSA-N
XLogP0.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.09
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1-chloro-2-fluorobutyl)sulfamic acid
CID 57180735
(1-chloro-3-fluorobutyl)sulfamic acid
CID 57262363
1-aminoethylsulfamic acid
CID 22145165
chloroform;methanesulfonic acid
CID 158495186
dichloromethane;methanesulfonic acid
CID 22465915
1-hydroxybutan-2-ylsulfamic acid
CID 150046835
[(E)-5-chlorohex-4-en-2-yl]sulfamic acid
CID 174275050
1,1,3-trichloro-2-methylpropane
CID 23268512
4-chloro-3-methylbutan-2-ol
CID 13204328
sulfuric acid;tetramethylphosphanium
CID 87132357
1-amino-3-chloropropan-2-ol;methanesulfonic acid
CID 87816354
3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylpropane-1-sulfonamide
CID 79588967

Frequently Asked Questions

What is the IUPAC name of (1,3-dichloro-2-methylpropyl)sulfamic acid?
The IUPAC name of (1,3-dichloro-2-methylpropyl)sulfamic acid (CID 57178181) is (1,3-dichloro-2-methylpropyl)sulfamic acid.
What is the SMILES notation for (1,3-dichloro-2-methylpropyl)sulfamic acid?
The canonical SMILES for (1,3-dichloro-2-methylpropyl)sulfamic acid is CC(CCl)C(Cl)NS(=O)(=O)O.
What is the InChIKey of (1,3-dichloro-2-methylpropyl)sulfamic acid?
The InChIKey is PLXFKTPCMIQLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Cl2NO3S/c1-3(2-5)4(6)7-11(8,9)10/h3-4,7H,2H2,1H3,(H,8,9,10).
What are the key properties of (1,3-dichloro-2-methylpropyl)sulfamic acid?
(1,3-dichloro-2-methylpropyl)sulfamic acid has a molecular weight of 222.09 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dichloro-2-methylpropyl)sulfamic acid is sourced from PubChem (CID 57178181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).