[hydroxy(naphthalen-1-yl)methyl] hydrogen sulfite

C11H10O4S — CID 174247973

IUPAC[hydroxy(naphthalen-1-yl)methyl] hydrogen sulfite
SMILESO=S(O)OC(O)c1cccc2ccccc12
InChIInChI=1S/C11H10O4S/c12-11(15-16(13)14)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H,(H,13,14)
InChIKeyGHTFULGVPQXIQK-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.98
Rot. Bonds3

About [hydroxy(naphthalen-1-yl)methyl] hydrogen sulfite

[hydroxy(naphthalen-1-yl)methyl] hydrogen sulfite (PubChem CID 174247973) has the molecular formula C11H10O4S and a molecular weight of 238.26 g/mol. Its IUPAC name is [hydroxy(naphthalen-1-yl)methyl] hydrogen sulfite.

Molecular Properties

Compound Name[hydroxy(naphthalen-1-yl)methyl] hydrogen sulfite
PubChem CID174247973
Molecular FormulaC11H10O4S
Molecular Weight238.26 g/mol
Exact Mass238.03
IUPAC Name[hydroxy(naphthalen-1-yl)methyl] hydrogen sulfite
SMILESO=S(O)OC(O)c1cccc2ccccc12
InChIInChI=1S/C11H10O4S/c12-11(15-16(13)14)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H,(H,13,14)
InChIKeyGHTFULGVPQXIQK-UHFFFAOYSA-N
XLogP1.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
naphthalen-1-yl(naphthalen-1-yloxy)methanol
CID 68578221
methoxy(naphthalen-1-yl)methanesulfinic acid
CID 68566933
naphthalen-1-yl(sulfinooxysulfonyl)methanesulfonic acid
CID 174385765
naphthalen-1-yl(3-naphthalen-1-ylbutoxy)methanol
CID 91010626
(1R)-1-naphthalen-1-ylpropan-1-ol
CID 10877844
3-naphthalen-1-ylpentane-2,4-diol
CID 140608407
2,2-dichloro-1-naphthalen-1-ylethanol
CID 164892097
(1S)-2-chloro-1-naphthalen-1-ylethanol
CID 68839318
2-[(2-hydroxy-2-naphthalen-1-ylethoxy)methoxy]-1-naphthalen-1-ylethanol
CID 67658257
1,3,4-trihydroxy-4-naphthalen-1-ylbutan-2-one
CID 102281218
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930

Frequently Asked Questions

What is the IUPAC name of [hydroxy(naphthalen-1-yl)methyl] hydrogen sulfite?
The IUPAC name of [hydroxy(naphthalen-1-yl)methyl] hydrogen sulfite (CID 174247973) is [hydroxy(naphthalen-1-yl)methyl] hydrogen sulfite.
What is the SMILES notation for [hydroxy(naphthalen-1-yl)methyl] hydrogen sulfite?
The canonical SMILES for [hydroxy(naphthalen-1-yl)methyl] hydrogen sulfite is O=S(O)OC(O)c1cccc2ccccc12.
What is the InChIKey of [hydroxy(naphthalen-1-yl)methyl] hydrogen sulfite?
The InChIKey is GHTFULGVPQXIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4S/c12-11(15-16(13)14)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H,(H,13,14).
What are the key properties of [hydroxy(naphthalen-1-yl)methyl] hydrogen sulfite?
[hydroxy(naphthalen-1-yl)methyl] hydrogen sulfite has a molecular weight of 238.26 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(naphthalen-1-yl)methyl] hydrogen sulfite is sourced from PubChem (CID 174247973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).