methyl 6-hydroxycyclohexa-2,4-diene-1-sulfinate

C7H10O3S — CID 166697784

IUPACmethyl 6-hydroxycyclohexa-2,4-diene-1-sulfinate
SMILESCOS(=O)C1C=CC=CC1O
InChIInChI=1S/C7H10O3S/c1-10-11(9)7-5-3-2-4-6(7)8/h2-8H,1H3
InChIKeyNPVNHFMXMQQUKC-UHFFFAOYSA-N
MW174.22 g/mol
LogP0.15
Rot. Bonds2

About methyl 6-hydroxycyclohexa-2,4-diene-1-sulfinate

methyl 6-hydroxycyclohexa-2,4-diene-1-sulfinate (PubChem CID 166697784) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is methyl 6-hydroxycyclohexa-2,4-diene-1-sulfinate.

Molecular Properties

Compound Namemethyl 6-hydroxycyclohexa-2,4-diene-1-sulfinate
PubChem CID166697784
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Namemethyl 6-hydroxycyclohexa-2,4-diene-1-sulfinate
SMILESCOS(=O)C1C=CC=CC1O
InChIInChI=1S/C7H10O3S/c1-10-11(9)7-5-3-2-4-6(7)8/h2-8H,1H3
InChIKeyNPVNHFMXMQQUKC-UHFFFAOYSA-N
XLogP0.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxycyclohexa-2,4-diene-1-sulfinate?
The IUPAC name of methyl 6-hydroxycyclohexa-2,4-diene-1-sulfinate (CID 166697784) is methyl 6-hydroxycyclohexa-2,4-diene-1-sulfinate.
What is the SMILES notation for methyl 6-hydroxycyclohexa-2,4-diene-1-sulfinate?
The canonical SMILES for methyl 6-hydroxycyclohexa-2,4-diene-1-sulfinate is COS(=O)C1C=CC=CC1O.
What is the InChIKey of methyl 6-hydroxycyclohexa-2,4-diene-1-sulfinate?
The InChIKey is NPVNHFMXMQQUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S/c1-10-11(9)7-5-3-2-4-6(7)8/h2-8H,1H3.
What are the key properties of methyl 6-hydroxycyclohexa-2,4-diene-1-sulfinate?
methyl 6-hydroxycyclohexa-2,4-diene-1-sulfinate has a molecular weight of 174.22 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxycyclohexa-2,4-diene-1-sulfinate is sourced from PubChem (CID 166697784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).