CID 87631094

C8H14FNO4S — CID 87631094

IUPAC—
SMILESCC(C)(C)OC(=O)C1(F)CC1.N=S(=O)=O
InChIInChI=1S/C8H13FO2.HNO2S/c1-7(2,3)11-6(10)8(9)4-5-8;1-4(2)3/h4-5H2,1-3H3;1H
InChIKeyJUDNOGQDMVUDEM-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.46
Rot. Bonds1

About CID 87631094

CID 87631094 (PubChem CID 87631094) has the molecular formula C8H14FNO4S and a molecular weight of 239.27 g/mol.

Molecular Properties

Compound NameCID 87631094
PubChem CID87631094
Molecular FormulaC8H14FNO4S
Molecular Weight239.27 g/mol
Exact Mass239.06
IUPAC Name—
SMILESCC(C)(C)OC(=O)C1(F)CC1.N=S(=O)=O
InChIInChI=1S/C8H13FO2.HNO2S/c1-7(2,3)11-6(10)8(9)4-5-8;1-4(2)3/h4-5H2,1-3H3;1H
InChIKeyJUDNOGQDMVUDEM-UHFFFAOYSA-N
XLogP1.46
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 167720791
1-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid;4-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 160522363
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
tert-butyl 1-hydroxycyclopentane-1-carboxylate
CID 86626433
tert-butyl 1-methoxycyclopropane-1-carboxylate
CID 156662901
tert-butyl 2-(1-fluorocyclohexyl)-2-methylpropanoate
CID 145403821
4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 23149699
tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate
CID 130268262
ditert-butyl aziridine-2,2-dicarboxylate
CID 102235849
tert-butyl 1-acetylcyclopentane-1-carboxylate;1,4-dibromobutane
CID 159278524
tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 171832484
tert-butyl (3aS,6aR)-3a-fluoro-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-6a-carboxylate;hydrochloride
CID 146155616

Frequently Asked Questions

What is the IUPAC name of CID 87631094?
The IUPAC name of CID 87631094 (CID 87631094) is not available.
What is the SMILES notation for CID 87631094?
The canonical SMILES for CID 87631094 is CC(C)(C)OC(=O)C1(F)CC1.N=S(=O)=O.
What is the InChIKey of CID 87631094?
The InChIKey is JUDNOGQDMVUDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO2.HNO2S/c1-7(2,3)11-6(10)8(9)4-5-8;1-4(2)3/h4-5H2,1-3H3;1H.
What are the key properties of CID 87631094?
CID 87631094 has a molecular weight of 239.27 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87631094 is sourced from PubChem (CID 87631094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).