[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methanesulfinate

C12H17N2O3S- — CID 174628111

IUPAC[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methanesulfinate
SMILESO=S([O-])CN1CCN(Cc2ccc(O)cc2)CC1
InChIInChI=1S/C12H18N2O3S/c15-12-3-1-11(2-4-12)9-13-5-7-14(8-6-13)10-18(16)17/h1-4,15H,5-10H2,(H,16,17)/p-1
InChIKeyKNRBQXSOGIUNCN-UHFFFAOYSA-M
MW269.35 g/mol
LogP0.35
Rot. Bonds4

About [4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methanesulfinate

[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methanesulfinate (PubChem CID 174628111) has the molecular formula C12H17N2O3S- and a molecular weight of 269.35 g/mol. Its IUPAC name is [4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methanesulfinate.

Molecular Properties

Compound Name[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methanesulfinate
PubChem CID174628111
Molecular FormulaC12H17N2O3S-
Molecular Weight269.35 g/mol
Exact Mass269.10
IUPAC Name[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methanesulfinate
SMILESO=S([O-])CN1CCN(Cc2ccc(O)cc2)CC1
InChIInChI=1S/C12H18N2O3S/c15-12-3-1-11(2-4-12)9-13-5-7-14(8-6-13)10-18(16)17/h1-4,15H,5-10H2,(H,16,17)/p-1
InChIKeyKNRBQXSOGIUNCN-UHFFFAOYSA-M
XLogP0.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82973176
4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol
CID 113222701
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]phenol
CID 36839442
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78806252
4-[4-(morpholin-4-ylmethyl)phenyl]phenol
CID 39226445
methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate
CID 8690662
4-[[4-[bis(2-chlorophenyl)methyl]piperazin-1-yl]methyl]phenol
CID 19881633
1-[(4-hydroxyphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 65065108
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
4-[(4-methylphenyl)methyl]piperazine-1-sulfinic acid
CID 123223011
4-[(3,4-dimethylpiperazin-1-yl)methyl]phenol
CID 82973086
4-[[4-(aminomethyl)-4-methylpiperidin-1-yl]methyl]phenol
CID 107160669

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methanesulfinate?
The IUPAC name of [4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methanesulfinate (CID 174628111) is [4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methanesulfinate.
What is the SMILES notation for [4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methanesulfinate?
The canonical SMILES for [4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methanesulfinate is O=S([O-])CN1CCN(Cc2ccc(O)cc2)CC1.
What is the InChIKey of [4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methanesulfinate?
The InChIKey is KNRBQXSOGIUNCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N2O3S/c15-12-3-1-11(2-4-12)9-13-5-7-14(8-6-13)10-18(16)17/h1-4,15H,5-10H2,(H,16,17)/p-1.
What are the key properties of [4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methanesulfinate?
[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methanesulfinate has a molecular weight of 269.35 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methanesulfinate is sourced from PubChem (CID 174628111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).