1-[(5-bromo-2-methoxyphenyl)sulfinylmethyl]-4,4-difluorocycloheptan-1-ol

C15H19BrF2O3S — CID 156543238

IUPAC1-[(5-bromo-2-methoxyphenyl)sulfinylmethyl]-4,4-difluorocycloheptan-1-ol
SMILESCOc1ccc(Br)cc1S(=O)CC1(O)CCCC(F)(F)CC1
InChIInChI=1S/C15H19BrF2O3S/c1-21-12-4-3-11(16)9-13(12)22(20)10-14(19)5-2-6-15(17,18)8-7-14/h3-4,9,19H,2,5-8,10H2,1H3
InChIKeyWHDLCEYAZJYKOV-UHFFFAOYSA-N
MW397.28 g/mol
LogP3.90
Rot. Bonds4

About 1-[(5-bromo-2-methoxyphenyl)sulfinylmethyl]-4,4-difluorocycloheptan-1-ol

1-[(5-bromo-2-methoxyphenyl)sulfinylmethyl]-4,4-difluorocycloheptan-1-ol (PubChem CID 156543238) has the molecular formula C15H19BrF2O3S and a molecular weight of 397.28 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)sulfinylmethyl]-4,4-difluorocycloheptan-1-ol.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)sulfinylmethyl]-4,4-difluorocycloheptan-1-ol
PubChem CID156543238
Molecular FormulaC15H19BrF2O3S
Molecular Weight397.28 g/mol
Exact Mass396.02
IUPAC Name1-[(5-bromo-2-methoxyphenyl)sulfinylmethyl]-4,4-difluorocycloheptan-1-ol
SMILESCOc1ccc(Br)cc1S(=O)CC1(O)CCCC(F)(F)CC1
InChIInChI=1S/C15H19BrF2O3S/c1-21-12-4-3-11(16)9-13(12)22(20)10-14(19)5-2-6-15(17,18)8-7-14/h3-4,9,19H,2,5-8,10H2,1H3
InChIKeyWHDLCEYAZJYKOV-UHFFFAOYSA-N
XLogP3.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-methoxy-2-[(S)-methylsulfinyl]benzene
CID 165396744
(2R)-2-[[(R)-(5-bromo-2-methoxyphenyl)sulfinyl]methyl]oxolane
CID 124627526
sodium 5-bromo-2-methoxybenzenesulfinate
CID 67162120
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643292
1-[(2-bromo-3,6-dimethoxyphenyl)methyl]cyclopropan-1-ol
CID 117462925
5-bromo-N-(2-chloroethyl)-2-methoxybenzenesulfinamide
CID 169108082
[1-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methanol
CID 66026762
1-[(3-fluoro-4-methoxyphenyl)methyl]cyclobutan-1-ol
CID 79080855
1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-ol
CID 65151955
3-[(5-bromo-2-methoxyphenyl)methyl]thiolan-3-ol
CID 79950148
1-[[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]cyclohexan-1-ol
CID 79004930
1-[(4-bromo-2-fluorophenyl)methyl]-3,3-dimethylcyclohexan-1-ol
CID 65149503

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)sulfinylmethyl]-4,4-difluorocycloheptan-1-ol?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)sulfinylmethyl]-4,4-difluorocycloheptan-1-ol (CID 156543238) is 1-[(5-bromo-2-methoxyphenyl)sulfinylmethyl]-4,4-difluorocycloheptan-1-ol.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)sulfinylmethyl]-4,4-difluorocycloheptan-1-ol?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)sulfinylmethyl]-4,4-difluorocycloheptan-1-ol is COc1ccc(Br)cc1S(=O)CC1(O)CCCC(F)(F)CC1.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)sulfinylmethyl]-4,4-difluorocycloheptan-1-ol?
The InChIKey is WHDLCEYAZJYKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF2O3S/c1-21-12-4-3-11(16)9-13(12)22(20)10-14(19)5-2-6-15(17,18)8-7-14/h3-4,9,19H,2,5-8,10H2,1H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)sulfinylmethyl]-4,4-difluorocycloheptan-1-ol?
1-[(5-bromo-2-methoxyphenyl)sulfinylmethyl]-4,4-difluorocycloheptan-1-ol has a molecular weight of 397.28 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)sulfinylmethyl]-4,4-difluorocycloheptan-1-ol is sourced from PubChem (CID 156543238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).