2,7-dimethyl-9H-xanthene-4,5-disulfonic acid;methane

C16H18O7S2 — CID 144731392

IUPAC2,7-dimethyl-9H-xanthene-4,5-disulfonic acid;methane
SMILESC.Cc1cc2c(c(S(=O)(=O)O)c1)Oc1c(cc(C)cc1S(=O)(=O)O)C2
InChIInChI=1S/C15H14O7S2.CH4/c1-8-3-10-7-11-4-9(2)6-13(24(19,20)21)15(11)22-14(10)12(5-8)23(16,17)18;/h3-6H,7H2,1-2H3,(H,16,17,18)(H,19,20,21);1H4
InChIKeyBVFBPWVKQLDQGG-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.13
Rot. Bonds2

About 2,7-dimethyl-9H-xanthene-4,5-disulfonic acid;methane

2,7-dimethyl-9H-xanthene-4,5-disulfonic acid;methane (PubChem CID 144731392) has the molecular formula C16H18O7S2 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2,7-dimethyl-9H-xanthene-4,5-disulfonic acid;methane.

Molecular Properties

Compound Name2,7-dimethyl-9H-xanthene-4,5-disulfonic acid;methane
PubChem CID144731392
Molecular FormulaC16H18O7S2
Molecular Weight386.45 g/mol
Exact Mass386.05
IUPAC Name2,7-dimethyl-9H-xanthene-4,5-disulfonic acid;methane
SMILESC.Cc1cc2c(c(S(=O)(=O)O)c1)Oc1c(cc(C)cc1S(=O)(=O)O)C2
InChIInChI=1S/C15H14O7S2.CH4/c1-8-3-10-7-11-4-9(2)6-13(24(19,20)21)15(11)22-14(10)12(5-8)23(16,17)18;/h3-6H,7H2,1-2H3,(H,16,17,18)(H,19,20,21);1H4
InChIKeyBVFBPWVKQLDQGG-UHFFFAOYSA-N
XLogP3.13
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
5,7-dimethyl-3H-1-benzofuran-2-one
CID 11819351
3,9,15,21,26,26-hexamethyl-25,27-dioxa-26-silahexacyclo[21.5.1.17,11.113,17.05,28.019,24]hentriaconta-1,3,5(28),7,9,11(31),13(30),14,16,19(24),20,22-dodecaene-30,31-diol
CID 101333427
2,3-diamino-5-methylbenzenesulfonic acid
CID 140869924
2-[ethenyl(dimethyl)silyl]-3,5-dimethylbenzenesulfonic acid
CID 87329719
13,16,19,22,25,39,42,45,48,51-decaoxaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene-3,9,29,35-tetrasulfonic acid
CID 12022434
3,5-dimethylnaphthalene-1-sulfonic acid
CID 54368357
13,16,19,22,25,28,42,45,48,51,54,57,60-tridecaoxaheptacyclo[38.21.1.111,30.05,61.07,12.029,34.036,41]trihexaconta-1(61),2,4,7(12),8,10,29(34),30,32,36,38,40-dodecaene-3,9,32,38-tetrasulfonic acid
CID 101145683
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
sodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride
CID 173399214
sodium;2,5-dimethyl-3-sulfobenzoic acid;hydride
CID 173226136

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-9H-xanthene-4,5-disulfonic acid;methane?
The IUPAC name of 2,7-dimethyl-9H-xanthene-4,5-disulfonic acid;methane (CID 144731392) is 2,7-dimethyl-9H-xanthene-4,5-disulfonic acid;methane.
What is the SMILES notation for 2,7-dimethyl-9H-xanthene-4,5-disulfonic acid;methane?
The canonical SMILES for 2,7-dimethyl-9H-xanthene-4,5-disulfonic acid;methane is C.Cc1cc2c(c(S(=O)(=O)O)c1)Oc1c(cc(C)cc1S(=O)(=O)O)C2.
What is the InChIKey of 2,7-dimethyl-9H-xanthene-4,5-disulfonic acid;methane?
The InChIKey is BVFBPWVKQLDQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O7S2.CH4/c1-8-3-10-7-11-4-9(2)6-13(24(19,20)21)15(11)22-14(10)12(5-8)23(16,17)18;/h3-6H,7H2,1-2H3,(H,16,17,18)(H,19,20,21);1H4.
What are the key properties of 2,7-dimethyl-9H-xanthene-4,5-disulfonic acid;methane?
2,7-dimethyl-9H-xanthene-4,5-disulfonic acid;methane has a molecular weight of 386.45 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-9H-xanthene-4,5-disulfonic acid;methane is sourced from PubChem (CID 144731392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).