8-[(S)-[2-(hydroxymethyl)phenyl]sulfinyl]naphthalene-1-carboxylate

C18H13O4S- — CID 18389113

IUPAC8-[(S)-[2-(hydroxymethyl)phenyl]sulfinyl]naphthalene-1-carboxylate
SMILESO=C([O-])c1cccc2cccc([S@](=O)c3ccccc3CO)c12
InChIInChI=1S/C18H14O4S/c19-11-13-5-1-2-9-15(13)23(22)16-10-4-7-12-6-3-8-14(17(12)16)18(20)21/h1-10,19H,11H2,(H,20,21)/p-1/t23-/m1/s1
InChIKeyOPOVHZXRINWAGD-HSZRJFAPSA-M
MW325.37 g/mol
LogP1.86
Rot. Bonds4

About 8-[(S)-[2-(hydroxymethyl)phenyl]sulfinyl]naphthalene-1-carboxylate

8-[(S)-[2-(hydroxymethyl)phenyl]sulfinyl]naphthalene-1-carboxylate (PubChem CID 18389113) has the molecular formula C18H13O4S- and a molecular weight of 325.37 g/mol. Its IUPAC name is 8-[(S)-[2-(hydroxymethyl)phenyl]sulfinyl]naphthalene-1-carboxylate.

Molecular Properties

Compound Name8-[(S)-[2-(hydroxymethyl)phenyl]sulfinyl]naphthalene-1-carboxylate
PubChem CID18389113
Molecular FormulaC18H13O4S-
Molecular Weight325.37 g/mol
Exact Mass325.05
IUPAC Name8-[(S)-[2-(hydroxymethyl)phenyl]sulfinyl]naphthalene-1-carboxylate
SMILESO=C([O-])c1cccc2cccc([S@](=O)c3ccccc3CO)c12
InChIInChI=1S/C18H14O4S/c19-11-13-5-1-2-9-15(13)23(22)16-10-4-7-12-6-3-8-14(17(12)16)18(20)21/h1-10,19H,11H2,(H,20,21)/p-1/t23-/m1/s1
InChIKeyOPOVHZXRINWAGD-HSZRJFAPSA-M
XLogP1.86
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.86
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
methyl 2-[(R)-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl]benzoate
CID 11859448
[2-(naphthalen-1-ylmethylsulfinyl)phenyl]methanol
CID 15312401
[2-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]sulfinylphenyl]methanol
CID 101480064
tris(8-bromonaphthalene-1-carboxylate);indium(3+)
CID 22604448
2-[(S)-(9,10-dioxoanthracen-1-yl)sulfinyl]benzoate
CID 11890222
2-[2-(naphthalen-1-ylamino)-2-oxoethyl]benzoate
CID 2405590
bis(2-ethylbenzoate);lead(2+)
CID 101297382
barium(2+);bis(2-ethylbenzoate)
CID 101299927
(8-ethylnaphthalen-1-yl)methanol
CID 59514335
2-hydroxyethyl(methyl)azanium;naphthalene-1-carboxylate
CID 159149484
disodium bis(anthracene-1-carboxylate)
CID 155667370

Frequently Asked Questions

What is the IUPAC name of 8-[(S)-[2-(hydroxymethyl)phenyl]sulfinyl]naphthalene-1-carboxylate?
The IUPAC name of 8-[(S)-[2-(hydroxymethyl)phenyl]sulfinyl]naphthalene-1-carboxylate (CID 18389113) is 8-[(S)-[2-(hydroxymethyl)phenyl]sulfinyl]naphthalene-1-carboxylate.
What is the SMILES notation for 8-[(S)-[2-(hydroxymethyl)phenyl]sulfinyl]naphthalene-1-carboxylate?
The canonical SMILES for 8-[(S)-[2-(hydroxymethyl)phenyl]sulfinyl]naphthalene-1-carboxylate is O=C([O-])c1cccc2cccc([S@](=O)c3ccccc3CO)c12.
What is the InChIKey of 8-[(S)-[2-(hydroxymethyl)phenyl]sulfinyl]naphthalene-1-carboxylate?
The InChIKey is OPOVHZXRINWAGD-HSZRJFAPSA-M. The full InChI is InChI=1S/C18H14O4S/c19-11-13-5-1-2-9-15(13)23(22)16-10-4-7-12-6-3-8-14(17(12)16)18(20)21/h1-10,19H,11H2,(H,20,21)/p-1/t23-/m1/s1.
What are the key properties of 8-[(S)-[2-(hydroxymethyl)phenyl]sulfinyl]naphthalene-1-carboxylate?
8-[(S)-[2-(hydroxymethyl)phenyl]sulfinyl]naphthalene-1-carboxylate has a molecular weight of 325.37 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(S)-[2-(hydroxymethyl)phenyl]sulfinyl]naphthalene-1-carboxylate is sourced from PubChem (CID 18389113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).