11-hydroxybicyclo[5.3.1]undeca-1(10),7(11),8-triene-9-sulfonic acid;methane

C13H22O4S — CID 162138219

IUPAC11-hydroxybicyclo[5.3.1]undeca-1(10),7(11),8-triene-9-sulfonic acid;methane
SMILESC.C.O=S(=O)(O)c1cc2c(O)c(c1)CCCCC2
InChIInChI=1S/C11H14O4S.2CH4/c12-11-8-4-2-1-3-5-9(11)7-10(6-8)16(13,14)15;;/h6-7,12H,1-5H2,(H,13,14,15);2*1H4
InChIKeyZJONGQHVDRJFFB-UHFFFAOYSA-N
MW274.38 g/mol
LogP3.18
Rot. Bonds1

About 11-hydroxybicyclo[5.3.1]undeca-1(10),7(11),8-triene-9-sulfonic acid;methane

11-hydroxybicyclo[5.3.1]undeca-1(10),7(11),8-triene-9-sulfonic acid;methane (PubChem CID 162138219) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is 11-hydroxybicyclo[5.3.1]undeca-1(10),7(11),8-triene-9-sulfonic acid;methane.

Molecular Properties

Compound Name11-hydroxybicyclo[5.3.1]undeca-1(10),7(11),8-triene-9-sulfonic acid;methane
PubChem CID162138219
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Name11-hydroxybicyclo[5.3.1]undeca-1(10),7(11),8-triene-9-sulfonic acid;methane
SMILESC.C.O=S(=O)(O)c1cc2c(O)c(c1)CCCCC2
InChIInChI=1S/C11H14O4S.2CH4/c12-11-8-4-2-1-3-5-9(11)7-10(6-8)16(13,14)15;;/h6-7,12H,1-5H2,(H,13,14,15);2*1H4
InChIKeyZJONGQHVDRJFFB-UHFFFAOYSA-N
XLogP3.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 11196307
3,4,5-trihydroxybenzenesulfonic acid
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7-acetyl-2,3-dihydro-1H-indene-5-sulfonic acid
CID 22003063
25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid
CID 73357198
3,4-dihydro-2H-chromene-6-sulfonic acid
CID 22471808
4-hydroxy-3,5-diiodobenzenesulfonic acid;zinc
CID 170842937
sodium 4-hydroxy-3,5-diiodobenzenesulfonic acid
CID 54605355
3-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
CID 168514694
12-bromo-15-hydroxybicyclo[8.3.2]pentadeca-1(13),10(15),11-trien-14-one
CID 13047645
3-amino-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
CID 12710316
7,15,23-trimethoxytetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol
CID 102526280
9,10-dihydroanthracene-2,6-disulfonic acid
CID 21114729

Frequently Asked Questions

What is the IUPAC name of 11-hydroxybicyclo[5.3.1]undeca-1(10),7(11),8-triene-9-sulfonic acid;methane?
The IUPAC name of 11-hydroxybicyclo[5.3.1]undeca-1(10),7(11),8-triene-9-sulfonic acid;methane (CID 162138219) is 11-hydroxybicyclo[5.3.1]undeca-1(10),7(11),8-triene-9-sulfonic acid;methane.
What is the SMILES notation for 11-hydroxybicyclo[5.3.1]undeca-1(10),7(11),8-triene-9-sulfonic acid;methane?
The canonical SMILES for 11-hydroxybicyclo[5.3.1]undeca-1(10),7(11),8-triene-9-sulfonic acid;methane is C.C.O=S(=O)(O)c1cc2c(O)c(c1)CCCCC2.
What is the InChIKey of 11-hydroxybicyclo[5.3.1]undeca-1(10),7(11),8-triene-9-sulfonic acid;methane?
The InChIKey is ZJONGQHVDRJFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S.2CH4/c12-11-8-4-2-1-3-5-9(11)7-10(6-8)16(13,14)15;;/h6-7,12H,1-5H2,(H,13,14,15);2*1H4.
What are the key properties of 11-hydroxybicyclo[5.3.1]undeca-1(10),7(11),8-triene-9-sulfonic acid;methane?
11-hydroxybicyclo[5.3.1]undeca-1(10),7(11),8-triene-9-sulfonic acid;methane has a molecular weight of 274.38 g/mol, XLogP of 3.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxybicyclo[5.3.1]undeca-1(10),7(11),8-triene-9-sulfonic acid;methane is sourced from PubChem (CID 162138219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).