(3,6,7,8-tetrahydro-2H-furo[2,3-g]chromen-4-ylamino) 4-methylbenzenesulfonate

C18H19NO5S — CID 57300277

IUPAC(3,6,7,8-tetrahydro-2H-furo[2,3-g]chromen-4-ylamino) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONc2c3c(cc4c2OCCC4)OCC3)cc1
InChIInChI=1S/C18H19NO5S/c1-12-4-6-14(7-5-12)25(20,21)24-19-17-15-8-10-22-16(15)11-13-3-2-9-23-18(13)17/h4-7,11,19H,2-3,8-10H2,1H3
InChIKeyREVLRVHDAZTGBG-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.99
Rot. Bonds4

About (3,6,7,8-tetrahydro-2H-furo[2,3-g]chromen-4-ylamino) 4-methylbenzenesulfonate

(3,6,7,8-tetrahydro-2H-furo[2,3-g]chromen-4-ylamino) 4-methylbenzenesulfonate (PubChem CID 57300277) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is (3,6,7,8-tetrahydro-2H-furo[2,3-g]chromen-4-ylamino) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,6,7,8-tetrahydro-2H-furo[2,3-g]chromen-4-ylamino) 4-methylbenzenesulfonate
PubChem CID57300277
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name(3,6,7,8-tetrahydro-2H-furo[2,3-g]chromen-4-ylamino) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONc2c3c(cc4c2OCCC4)OCC3)cc1
InChIInChI=1S/C18H19NO5S/c1-12-4-6-14(7-5-12)25(20,21)24-19-17-15-8-10-22-16(15)11-13-3-2-9-23-18(13)17/h4-7,11,19H,2-3,8-10H2,1H3
InChIKeyREVLRVHDAZTGBG-UHFFFAOYSA-N
XLogP2.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,6,7,8-tetrahydro-2H-furo[2,3-g]chromen-4-ylamino) 4-methylbenzenesulfonate?
The IUPAC name of (3,6,7,8-tetrahydro-2H-furo[2,3-g]chromen-4-ylamino) 4-methylbenzenesulfonate (CID 57300277) is (3,6,7,8-tetrahydro-2H-furo[2,3-g]chromen-4-ylamino) 4-methylbenzenesulfonate.
What is the SMILES notation for (3,6,7,8-tetrahydro-2H-furo[2,3-g]chromen-4-ylamino) 4-methylbenzenesulfonate?
The canonical SMILES for (3,6,7,8-tetrahydro-2H-furo[2,3-g]chromen-4-ylamino) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ONc2c3c(cc4c2OCCC4)OCC3)cc1.
What is the InChIKey of (3,6,7,8-tetrahydro-2H-furo[2,3-g]chromen-4-ylamino) 4-methylbenzenesulfonate?
The InChIKey is REVLRVHDAZTGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-12-4-6-14(7-5-12)25(20,21)24-19-17-15-8-10-22-16(15)11-13-3-2-9-23-18(13)17/h4-7,11,19H,2-3,8-10H2,1H3.
What are the key properties of (3,6,7,8-tetrahydro-2H-furo[2,3-g]chromen-4-ylamino) 4-methylbenzenesulfonate?
(3,6,7,8-tetrahydro-2H-furo[2,3-g]chromen-4-ylamino) 4-methylbenzenesulfonate has a molecular weight of 361.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6,7,8-tetrahydro-2H-furo[2,3-g]chromen-4-ylamino) 4-methylbenzenesulfonate is sourced from PubChem (CID 57300277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).