(3R,7S)-3-methyl-1,1-dioxo-3,4,7,8-tetrahydro-2,1λ6-benzoxathiin-7-ol

C9H12O4S — CID 135039873

IUPAC(3R,7S)-3-methyl-1,1-dioxo-3,4,7,8-tetrahydro-2,1λ6-benzoxathiin-7-ol
SMILESC[C@@H]1CC2=C(C[C@H](O)C=C2)S(=O)(=O)O1
InChIInChI=1S/C9H12O4S/c1-6-4-7-2-3-8(10)5-9(7)14(11,12)13-6/h2-3,6,8,10H,4-5H2,1H3/t6-,8-/m1/s1
InChIKeyFAILOVOELMQAPY-HTRCEHHLSA-N
MW216.26 g/mol
LogP0.70
Rot. Bonds

About (3R,7S)-3-methyl-1,1-dioxo-3,4,7,8-tetrahydro-2,1λ6-benzoxathiin-7-ol

(3R,7S)-3-methyl-1,1-dioxo-3,4,7,8-tetrahydro-2,1λ6-benzoxathiin-7-ol (PubChem CID 135039873) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is (3R,7S)-3-methyl-1,1-dioxo-3,4,7,8-tetrahydro-2,1λ6-benzoxathiin-7-ol.

Molecular Properties

Compound Name(3R,7S)-3-methyl-1,1-dioxo-3,4,7,8-tetrahydro-2,1λ6-benzoxathiin-7-ol
PubChem CID135039873
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name(3R,7S)-3-methyl-1,1-dioxo-3,4,7,8-tetrahydro-2,1λ6-benzoxathiin-7-ol
SMILESC[C@@H]1CC2=C(C[C@H](O)C=C2)S(=O)(=O)O1
InChIInChI=1S/C9H12O4S/c1-6-4-7-2-3-8(10)5-9(7)14(11,12)13-6/h2-3,6,8,10H,4-5H2,1H3/t6-,8-/m1/s1
InChIKeyFAILOVOELMQAPY-HTRCEHHLSA-N
XLogP0.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3,7-dihydroxy-3H-naphthalene-2,7-disulfonic acid
CID 19913239
1,8-dihydroxy-7H-naphthalene-1-sulfonic acid
CID 21516229
2,3-dihydroxy-3H-naphthalene-2,7-disulfonic acid
CID 87126447
2,5-Dihydroxy-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid
CID 87696287
4-Methyl-6-sulfonylcyclohexa-2,4-dien-1-ol
CID 87999349
6-Hydroxy-4,6-dihydronaphthalene-2-sulfonic acid
CID 88604068
6-Hydroxy-1,2,5-trimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 88626743
Butyl 1-hydroxycyclohexa-2,4-diene-1-sulfonate
CID 88665083
4-Ethyl-6-sulfonylcyclohexa-2,4-dien-1-ol
CID 88778311
4-Ethyl-3,4-dihydroxycyclohexa-1,5-diene-1-sulfonic acid
CID 88836329
3-Ethylidene-2-hydroxyhex-4-ene-1-sulfonic acid
CID 90986222
6-Hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 117953059

Frequently Asked Questions

What is the IUPAC name of (3R,7S)-3-methyl-1,1-dioxo-3,4,7,8-tetrahydro-2,1λ6-benzoxathiin-7-ol?
The IUPAC name of (3R,7S)-3-methyl-1,1-dioxo-3,4,7,8-tetrahydro-2,1λ6-benzoxathiin-7-ol (CID 135039873) is (3R,7S)-3-methyl-1,1-dioxo-3,4,7,8-tetrahydro-2,1λ6-benzoxathiin-7-ol.
What is the SMILES notation for (3R,7S)-3-methyl-1,1-dioxo-3,4,7,8-tetrahydro-2,1λ6-benzoxathiin-7-ol?
The canonical SMILES for (3R,7S)-3-methyl-1,1-dioxo-3,4,7,8-tetrahydro-2,1λ6-benzoxathiin-7-ol is C[C@@H]1CC2=C(C[C@H](O)C=C2)S(=O)(=O)O1.
What is the InChIKey of (3R,7S)-3-methyl-1,1-dioxo-3,4,7,8-tetrahydro-2,1λ6-benzoxathiin-7-ol?
The InChIKey is FAILOVOELMQAPY-HTRCEHHLSA-N. The full InChI is InChI=1S/C9H12O4S/c1-6-4-7-2-3-8(10)5-9(7)14(11,12)13-6/h2-3,6,8,10H,4-5H2,1H3/t6-,8-/m1/s1.
What are the key properties of (3R,7S)-3-methyl-1,1-dioxo-3,4,7,8-tetrahydro-2,1λ6-benzoxathiin-7-ol?
(3R,7S)-3-methyl-1,1-dioxo-3,4,7,8-tetrahydro-2,1λ6-benzoxathiin-7-ol has a molecular weight of 216.26 g/mol, XLogP of 0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-3-methyl-1,1-dioxo-3,4,7,8-tetrahydro-2,1λ6-benzoxathiin-7-ol is sourced from PubChem (CID 135039873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).