(8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl)methylsulfamic acid

C14H18ClNO5S — CID 134279623

IUPAC(8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl)methylsulfamic acid
SMILESO=S(=O)(O)NCC1OC2(CCCCC2)Oc2c(Cl)cccc21
InChIInChI=1S/C14H18ClNO5S/c15-11-6-4-5-10-12(9-16-22(17,18)19)20-14(21-13(10)11)7-2-1-3-8-14/h4-6,12,16H,1-3,7-9H2,(H,17,18,19)
InChIKeyDDFBMGMNCQQAGL-UHFFFAOYSA-N
MW347.82 g/mol
LogP2.84
Rot. Bonds3

About (8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl)methylsulfamic acid

(8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl)methylsulfamic acid (PubChem CID 134279623) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is (8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl)methylsulfamic acid.

Molecular Properties

Compound Name(8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl)methylsulfamic acid
PubChem CID134279623
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Name(8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl)methylsulfamic acid
SMILESO=S(=O)(O)NCC1OC2(CCCCC2)Oc2c(Cl)cccc21
InChIInChI=1S/C14H18ClNO5S/c15-11-6-4-5-10-12(9-16-22(17,18)19)20-14(21-13(10)11)7-2-1-3-8-14/h4-6,12,16H,1-3,7-9H2,(H,17,18,19)
InChIKeyDDFBMGMNCQQAGL-UHFFFAOYSA-N
XLogP2.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methylsulfamic acid
CID 134279607
[(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methylsulfamic acid
CID 134279606
[(4S)-8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl]methyl sulfamate
CID 122638233
2-spiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-ylethylsulfamic acid
CID 134279612
[3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid
CID 129068517
[(4S)-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]methylsulfamic acid
CID 134279582
2-(8-chloro-2,2-dimethyl-4H-1,3-benzodioxin-4-yl)ethanol
CID 118142415
bis(spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-ylmethyl) sulfate
CID 134279644
2-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]ethylsulfamic acid
CID 158105413
[3-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
CID 90027017
[(4S)-spiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-4-yl]methyl hydrogen sulfite
CID 134279625
2-[3-(2-chlorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl sulfamate
CID 90026864

Frequently Asked Questions

What is the IUPAC name of (8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl)methylsulfamic acid?
The IUPAC name of (8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl)methylsulfamic acid (CID 134279623) is (8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl)methylsulfamic acid.
What is the SMILES notation for (8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl)methylsulfamic acid?
The canonical SMILES for (8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl)methylsulfamic acid is O=S(=O)(O)NCC1OC2(CCCCC2)Oc2c(Cl)cccc21.
What is the InChIKey of (8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl)methylsulfamic acid?
The InChIKey is DDFBMGMNCQQAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c15-11-6-4-5-10-12(9-16-22(17,18)19)20-14(21-13(10)11)7-2-1-3-8-14/h4-6,12,16H,1-3,7-9H2,(H,17,18,19).
What are the key properties of (8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl)methylsulfamic acid?
(8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl)methylsulfamic acid has a molecular weight of 347.82 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chlorospiro[4H-1,3-benzodioxine-2,1'-cyclohexane]-4-yl)methylsulfamic acid is sourced from PubChem (CID 134279623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).