methyl 2-[(R)-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl]benzoate

C19H16O4S — CID 11859448

IUPACmethyl 2-[(R)-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl]benzoate
SMILESCOC(=O)c1ccccc1[S@](=O)c1cccc2cccc(CO)c12
InChIInChI=1S/C19H16O4S/c1-23-19(21)15-9-2-3-10-16(15)24(22)17-11-5-7-13-6-4-8-14(12-20)18(13)17/h2-11,20H,12H2,1H3/t24-/m0/s1
InChIKeyNTCISUKNXXTFNW-DEOSSOPVSA-N
MW340.40 g/mol
LogP3.29
Rot. Bonds4

About methyl 2-[(R)-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl]benzoate

methyl 2-[(R)-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl]benzoate (PubChem CID 11859448) has the molecular formula C19H16O4S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 2-[(R)-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(R)-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl]benzoate
PubChem CID11859448
Molecular FormulaC19H16O4S
Molecular Weight340.40 g/mol
Exact Mass340.08
IUPAC Namemethyl 2-[(R)-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl]benzoate
SMILESCOC(=O)c1ccccc1[S@](=O)c1cccc2cccc(CO)c12
InChIInChI=1S/C19H16O4S/c1-23-19(21)15-9-2-3-10-16(15)24(22)17-11-5-7-13-6-4-8-14(12-20)18(13)17/h2-11,20H,12H2,1H3/t24-/m0/s1
InChIKeyNTCISUKNXXTFNW-DEOSSOPVSA-N
XLogP3.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(R)-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl]benzoate
CID 11888548
8-[(S)-[2-(hydroxymethyl)phenyl]sulfinyl]naphthalene-1-carboxylate
CID 18389113
methyl 2-hydroxy-3-(hydroxymethyl)benzoate
CID 54246985
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]sulfinylbenzoate
CID 142507685
methyl 2-ethoxy-3-(hydroxymethyl)benzoate
CID 118269212
methyl 2-(naphthalen-1-ylmethyliminomethyl)benzoate
CID 134113150
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 3-(hydroxymethyl)-2-prop-1-enylbenzoate
CID 142678994
methyl 2-(2-naphthalen-1-ylacetyl)oxybenzoate
CID 8764296
(8-ethylnaphthalen-1-yl)methanol
CID 59514335

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(R)-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl]benzoate?
The IUPAC name of methyl 2-[(R)-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl]benzoate (CID 11859448) is methyl 2-[(R)-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl]benzoate.
What is the SMILES notation for methyl 2-[(R)-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl]benzoate?
The canonical SMILES for methyl 2-[(R)-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl]benzoate is COC(=O)c1ccccc1[S@](=O)c1cccc2cccc(CO)c12.
What is the InChIKey of methyl 2-[(R)-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl]benzoate?
The InChIKey is NTCISUKNXXTFNW-DEOSSOPVSA-N. The full InChI is InChI=1S/C19H16O4S/c1-23-19(21)15-9-2-3-10-16(15)24(22)17-11-5-7-13-6-4-8-14(12-20)18(13)17/h2-11,20H,12H2,1H3/t24-/m0/s1.
What are the key properties of methyl 2-[(R)-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl]benzoate?
methyl 2-[(R)-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl]benzoate has a molecular weight of 340.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(R)-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl]benzoate is sourced from PubChem (CID 11859448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).