[(E)-5-chlorohex-4-en-2-yl]sulfamic acid

C6H12ClNO3S — CID 174275050

IUPAC[(E)-5-chlorohex-4-en-2-yl]sulfamic acid
SMILESC/C(Cl)=C\CC(C)NS(=O)(=O)O
InChIInChI=1S/C6H12ClNO3S/c1-5(7)3-4-6(2)8-12(9,10)11/h3,6,8H,4H2,1-2H3,(H,9,10,11)/b5-3+
InChIKeyXITUIQHWJPPMLG-HWKANZROSA-N
MW213.69 g/mol
LogP1.30
Rot. Bonds4

About [(E)-5-chlorohex-4-en-2-yl]sulfamic acid

[(E)-5-chlorohex-4-en-2-yl]sulfamic acid (PubChem CID 174275050) has the molecular formula C6H12ClNO3S and a molecular weight of 213.69 g/mol. Its IUPAC name is [(E)-5-chlorohex-4-en-2-yl]sulfamic acid.

Molecular Properties

Compound Name[(E)-5-chlorohex-4-en-2-yl]sulfamic acid
PubChem CID174275050
Molecular FormulaC6H12ClNO3S
Molecular Weight213.69 g/mol
Exact Mass213.02
IUPAC Name[(E)-5-chlorohex-4-en-2-yl]sulfamic acid
SMILESC/C(Cl)=C\CC(C)NS(=O)(=O)O
InChIInChI=1S/C6H12ClNO3S/c1-5(7)3-4-6(2)8-12(9,10)11/h3,6,8H,4H2,1-2H3,(H,9,10,11)/b5-3+
InChIKeyXITUIQHWJPPMLG-HWKANZROSA-N
XLogP1.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-chloro-3-fluorobutyl)sulfamic acid
CID 57262363
5-chloro-2-propan-2-ylhex-4-enal
CID 71364483
(1,3-dichloro-2-methylpropyl)sulfamic acid
CID 57178181
1-aminoethylsulfamic acid
CID 22145165
(1-chloro-2-fluorobutyl)sulfamic acid
CID 57180735
[(Z)-5-chloro-1-methoxy-1-oxohex-4-en-2-yl]-dimethylazanium
CID 22301072
[1-(benzenesulfonyl)-4-chloropent-3-enyl]benzene
CID 71383771
(5E)-6-chlorohepta-1,5-dien-3-amine
CID 89073844
azane;2-methyl-5-sulfohex-2-enoic acid
CID 173156028
(Z)-5-chloro-2-ethoxycarbonylhex-4-enoic acid
CID 88699154
1,1-difluoroethane;sulfurochloridic acid
CID 161235804
(E)-3-chloro-1-fluorobut-2-ene
CID 142277240

Frequently Asked Questions

What is the IUPAC name of [(E)-5-chlorohex-4-en-2-yl]sulfamic acid?
The IUPAC name of [(E)-5-chlorohex-4-en-2-yl]sulfamic acid (CID 174275050) is [(E)-5-chlorohex-4-en-2-yl]sulfamic acid.
What is the SMILES notation for [(E)-5-chlorohex-4-en-2-yl]sulfamic acid?
The canonical SMILES for [(E)-5-chlorohex-4-en-2-yl]sulfamic acid is C/C(Cl)=C\CC(C)NS(=O)(=O)O.
What is the InChIKey of [(E)-5-chlorohex-4-en-2-yl]sulfamic acid?
The InChIKey is XITUIQHWJPPMLG-HWKANZROSA-N. The full InChI is InChI=1S/C6H12ClNO3S/c1-5(7)3-4-6(2)8-12(9,10)11/h3,6,8H,4H2,1-2H3,(H,9,10,11)/b5-3+.
What are the key properties of [(E)-5-chlorohex-4-en-2-yl]sulfamic acid?
[(E)-5-chlorohex-4-en-2-yl]sulfamic acid has a molecular weight of 213.69 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-chlorohex-4-en-2-yl]sulfamic acid is sourced from PubChem (CID 174275050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).