[5-chloro-3-(hydroxymethyl)-2-methoxyphenyl]-hydroxysulfanium

C8H10ClO3S+ — CID 142286227

IUPAC[5-chloro-3-(hydroxymethyl)-2-methoxyphenyl]-hydroxysulfanium
SMILESCOc1c(CO)cc(Cl)cc1[SH+]O
InChIInChI=1S/C8H9ClO3S/c1-12-8-5(4-10)2-6(9)3-7(8)13-11/h2-3,10-11H,4H2,1H3/p+1
InChIKeyUBZMROJFUBUHQZ-UHFFFAOYSA-O
MW221.68 g/mol
LogP1.49
Rot. Bonds3

About [5-chloro-3-(hydroxymethyl)-2-methoxyphenyl]-hydroxysulfanium

[5-chloro-3-(hydroxymethyl)-2-methoxyphenyl]-hydroxysulfanium (PubChem CID 142286227) has the molecular formula C8H10ClO3S+ and a molecular weight of 221.68 g/mol. Its IUPAC name is [5-chloro-3-(hydroxymethyl)-2-methoxyphenyl]-hydroxysulfanium.

Molecular Properties

Compound Name[5-chloro-3-(hydroxymethyl)-2-methoxyphenyl]-hydroxysulfanium
PubChem CID142286227
Molecular FormulaC8H10ClO3S+
Molecular Weight221.68 g/mol
Exact Mass221.00
IUPAC Name[5-chloro-3-(hydroxymethyl)-2-methoxyphenyl]-hydroxysulfanium
SMILESCOc1c(CO)cc(Cl)cc1[SH+]O
InChIInChI=1S/C8H9ClO3S/c1-12-8-5(4-10)2-6(9)3-7(8)13-11/h2-3,10-11H,4H2,1H3/p+1
InChIKeyUBZMROJFUBUHQZ-UHFFFAOYSA-O
XLogP1.49
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 65729207
5-Chloro-2-methoxy-3-methylbenzenesulfonyl fluoride
CID 82292288
5-chloro-N-(2,2-difluoroethyl)-3-(hydroxymethyl)-2-methoxy-N-methylbenzenesulfonamide
CID 116318834
[5-Chloro-2-(difluoromethoxy)-3-methylsulfonylphenyl]methanol
CID 172416139
4-Chloro-2-(hydroxymethyl)-6-methylsulfanylphenol
CID 10932603
5-Chloro-7-hydroxysulfanyl-2,3-dihydro-1-benzofuran
CID 134260535
(5-Chloro-2-methoxy-3-sulfanylphenyl)methanol
CID 134260547
5-Chloro-3-(chlorosulfonyl)-2-methoxybenzyl acetate
CID 138675847
(3-(Benzylthio)-5-chloro-2-methoxyphenyl)methanol
CID 138675885
(5-Chloro-3-hydroxysulfanyl-2-methoxyphenyl)methanol
CID 138718325
Methyl 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinate
CID 138718375
5-Chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinic acid
CID 138718900

Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-(hydroxymethyl)-2-methoxyphenyl]-hydroxysulfanium?
The IUPAC name of [5-chloro-3-(hydroxymethyl)-2-methoxyphenyl]-hydroxysulfanium (CID 142286227) is [5-chloro-3-(hydroxymethyl)-2-methoxyphenyl]-hydroxysulfanium.
What is the SMILES notation for [5-chloro-3-(hydroxymethyl)-2-methoxyphenyl]-hydroxysulfanium?
The canonical SMILES for [5-chloro-3-(hydroxymethyl)-2-methoxyphenyl]-hydroxysulfanium is COc1c(CO)cc(Cl)cc1[SH+]O.
What is the InChIKey of [5-chloro-3-(hydroxymethyl)-2-methoxyphenyl]-hydroxysulfanium?
The InChIKey is UBZMROJFUBUHQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H9ClO3S/c1-12-8-5(4-10)2-6(9)3-7(8)13-11/h2-3,10-11H,4H2,1H3/p+1.
What are the key properties of [5-chloro-3-(hydroxymethyl)-2-methoxyphenyl]-hydroxysulfanium?
[5-chloro-3-(hydroxymethyl)-2-methoxyphenyl]-hydroxysulfanium has a molecular weight of 221.68 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-(hydroxymethyl)-2-methoxyphenyl]-hydroxysulfanium is sourced from PubChem (CID 142286227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).