(4,4-difluorocyclohexyl)methylsulfamic acid

C7H13F2NO3S — CID 156663504

IUPAC(4,4-difluorocyclohexyl)methylsulfamic acid
SMILESO=S(=O)(O)NCC1CCC(F)(F)CC1
InChIInChI=1S/C7H13F2NO3S/c8-7(9)3-1-6(2-4-7)5-10-14(11,12)13/h6,10H,1-5H2,(H,11,12,13)
InChIKeyLVOLFLYMCUUIFM-UHFFFAOYSA-N
MW229.25 g/mol
LogP1.20
Rot. Bonds3

About (4,4-difluorocyclohexyl)methylsulfamic acid

(4,4-difluorocyclohexyl)methylsulfamic acid (PubChem CID 156663504) has the molecular formula C7H13F2NO3S and a molecular weight of 229.25 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)methylsulfamic acid.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)methylsulfamic acid
PubChem CID156663504
Molecular FormulaC7H13F2NO3S
Molecular Weight229.25 g/mol
Exact Mass229.06
IUPAC Name(4,4-difluorocyclohexyl)methylsulfamic acid
SMILESO=S(=O)(O)NCC1CCC(F)(F)CC1
InChIInChI=1S/C7H13F2NO3S/c8-7(9)3-1-6(2-4-7)5-10-14(11,12)13/h6,10H,1-5H2,(H,11,12,13)
InChIKeyLVOLFLYMCUUIFM-UHFFFAOYSA-N
XLogP1.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 51.20
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

N-(Cyclohexylmethyl)trifluoromethanesulfonamide
CID 67477256
lithium N-[(3,3-difluorocyclohexyl)methyl]sulfamate
CID 156663491
lithium N-[(4,4-difluorocyclohexyl)methyl]sulfamate
CID 156663503
1,1-Difluoro-4-[(sulfamoylamino)methyl]cyclohexane
CID 175947615
1-[(Sulfamoylamino)methyl]-4-(trifluoromethyl)cyclohexane
CID 175947647
1-(Sulfamoylamino)-3-(trifluoromethyl)cyclohexane
CID 112684323
1-(Sulfamoylamino)-2-(trifluoromethyl)cyclohexane
CID 112684326
1-(Sulfamoylamino)-4-(trifluoromethyl)cyclohexane
CID 112684331
(3,3-Difluorocyclohexyl)methylsulfamic acid
CID 156663492
n-[(4,4-Difluorocyclohexyl)methyl]sulfamoyl chloride
CID 164655431
(Cyclohexylmethyl)sulfamic acid
CID 67465635
(Sulfinoamino)methylcyclohexane
CID 66859360

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)methylsulfamic acid?
The IUPAC name of (4,4-difluorocyclohexyl)methylsulfamic acid (CID 156663504) is (4,4-difluorocyclohexyl)methylsulfamic acid.
What is the SMILES notation for (4,4-difluorocyclohexyl)methylsulfamic acid?
The canonical SMILES for (4,4-difluorocyclohexyl)methylsulfamic acid is O=S(=O)(O)NCC1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl)methylsulfamic acid?
The InChIKey is LVOLFLYMCUUIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO3S/c8-7(9)3-1-6(2-4-7)5-10-14(11,12)13/h6,10H,1-5H2,(H,11,12,13).
What are the key properties of (4,4-difluorocyclohexyl)methylsulfamic acid?
(4,4-difluorocyclohexyl)methylsulfamic acid has a molecular weight of 229.25 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)methylsulfamic acid is sourced from PubChem (CID 156663504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).