6-amino-3-chloro-2-(oxetan-3-ylsulfonyl)phenol;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfonyl)-1,3-benzoxazole;oxetan-3-ol;oxetan-3-one;oxetan-3-yl methanesulfonate

C47H60Cl3N3O18S4 — CID 160994532

IUPAC6-amino-3-chloro-2-(oxetan-3-ylsulfonyl)phenol;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfonyl)-1,3-benzoxazole;oxetan-3-ol;oxetan-3-one;oxetan-3-yl methanesulfonate
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3COC3)c2o1.CC(C)(C)c1nc2ccc(Cl)c(SC3COC3)c2o1.CS(=O)(=O)OC1COC1.Nc1ccc(Cl)c(S(=O)(=O)C2COC2)c1O.O=C1COC1.OC1COC1
InChIInChI=1S/C14H16ClNO4S.C14H16ClNO2S.C9H10ClNO4S.C4H8O4S.C3H6O2.C3H4O2/c1-14(2,3)13-16-10-5-4-9(15)12(11(10)20-13)21(17,18)8-6-19-7-8;1-14(2,3)13-16-10-5-4-9(15)12(11(10)18-13)19-8-6-17-7-8;10-6-1-2-7(11)8(12)9(6)16(13,14)5-3-15-4-5;1-9(5,6)8-4-2-7-3-4;2*4-3-1-5-2-3/h4-5,8H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;1-2,5,12H,3-4,11H2;4H,2-3H2,1H3;3-4H,1-2H2;1-2H2
InChIKeyTVBKUXFBSYLGQT-UHFFFAOYSA-N
MW1189.63 g/mol
LogP6.35
Rot. Bonds8

About 6-amino-3-chloro-2-(oxetan-3-ylsulfonyl)phenol;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfonyl)-1,3-benzoxazole;oxetan-3-ol;oxetan-3-one;oxetan-3-yl methanesulfonate

6-amino-3-chloro-2-(oxetan-3-ylsulfonyl)phenol;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfonyl)-1,3-benzoxazole;oxetan-3-ol;oxetan-3-one;oxetan-3-yl methanesulfonate (PubChem CID 160994532) has the molecular formula C47H60Cl3N3O18S4 and a molecular weight of 1189.63 g/mol. Its IUPAC name is 6-amino-3-chloro-2-(oxetan-3-ylsulfonyl)phenol;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfonyl)-1,3-benzoxazole;oxetan-3-ol;oxetan-3-one;oxetan-3-yl methanesulfonate.

Molecular Properties

Compound Name6-amino-3-chloro-2-(oxetan-3-ylsulfonyl)phenol;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfonyl)-1,3-benzoxazole;oxetan-3-ol;oxetan-3-one;oxetan-3-yl methanesulfonate
PubChem CID160994532
Molecular FormulaC47H60Cl3N3O18S4
Molecular Weight1189.63 g/mol
Exact Mass1187.18
IUPAC Name6-amino-3-chloro-2-(oxetan-3-ylsulfonyl)phenol;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfonyl)-1,3-benzoxazole;oxetan-3-ol;oxetan-3-one;oxetan-3-yl methanesulfonate
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3COC3)c2o1.CC(C)(C)c1nc2ccc(Cl)c(SC3COC3)c2o1.CS(=O)(=O)OC1COC1.Nc1ccc(Cl)c(S(=O)(=O)C2COC2)c1O.O=C1COC1.OC1COC1
InChIInChI=1S/C14H16ClNO4S.C14H16ClNO2S.C9H10ClNO4S.C4H8O4S.C3H6O2.C3H4O2/c1-14(2,3)13-16-10-5-4-9(15)12(11(10)20-13)21(17,18)8-6-19-7-8;1-14(2,3)13-16-10-5-4-9(15)12(11(10)18-13)19-8-6-17-7-8;10-6-1-2-7(11)8(12)9(6)16(13,14)5-3-15-4-5;1-9(5,6)8-4-2-7-3-4;2*4-3-1-5-2-3/h4-5,8H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;1-2,5,12H,3-4,11H2;4H,2-3H2,1H3;3-4H,1-2H2;1-2H2
InChIKeyTVBKUXFBSYLGQT-UHFFFAOYSA-N
XLogP6.35
TPSA302.64 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.63
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-chloro-2-(oxetan-3-ylsulfonyl)phenol;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfonyl)-1,3-benzoxazole;oxetan-3-ol;oxetan-3-one;oxetan-3-yl methanesulfonate?
The IUPAC name of 6-amino-3-chloro-2-(oxetan-3-ylsulfonyl)phenol;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfonyl)-1,3-benzoxazole;oxetan-3-ol;oxetan-3-one;oxetan-3-yl methanesulfonate (CID 160994532) is 6-amino-3-chloro-2-(oxetan-3-ylsulfonyl)phenol;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfonyl)-1,3-benzoxazole;oxetan-3-ol;oxetan-3-one;oxetan-3-yl methanesulfonate.
What is the SMILES notation for 6-amino-3-chloro-2-(oxetan-3-ylsulfonyl)phenol;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfonyl)-1,3-benzoxazole;oxetan-3-ol;oxetan-3-one;oxetan-3-yl methanesulfonate?
The canonical SMILES for 6-amino-3-chloro-2-(oxetan-3-ylsulfonyl)phenol;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfonyl)-1,3-benzoxazole;oxetan-3-ol;oxetan-3-one;oxetan-3-yl methanesulfonate is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3COC3)c2o1.CC(C)(C)c1nc2ccc(Cl)c(SC3COC3)c2o1.CS(=O)(=O)OC1COC1.Nc1ccc(Cl)c(S(=O)(=O)C2COC2)c1O.O=C1COC1.OC1COC1.
What is the InChIKey of 6-amino-3-chloro-2-(oxetan-3-ylsulfonyl)phenol;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfonyl)-1,3-benzoxazole;oxetan-3-ol;oxetan-3-one;oxetan-3-yl methanesulfonate?
The InChIKey is TVBKUXFBSYLGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4S.C14H16ClNO2S.C9H10ClNO4S.C4H8O4S.C3H6O2.C3H4O2/c1-14(2,3)13-16-10-5-4-9(15)12(11(10)20-13)21(17,18)8-6-19-7-8;1-14(2,3)13-16-10-5-4-9(15)12(11(10)18-13)19-8-6-17-7-8;10-6-1-2-7(11)8(12)9(6)16(13,14)5-3-15-4-5;1-9(5,6)8-4-2-7-3-4;2*4-3-1-5-2-3/h4-5,8H,6-7H2,1-3H3;4-5,8H,6-7H2,1-3H3;1-2,5,12H,3-4,11H2;4H,2-3H2,1H3;3-4H,1-2H2;1-2H2.
What are the key properties of 6-amino-3-chloro-2-(oxetan-3-ylsulfonyl)phenol;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfonyl)-1,3-benzoxazole;oxetan-3-ol;oxetan-3-one;oxetan-3-yl methanesulfonate?
6-amino-3-chloro-2-(oxetan-3-ylsulfonyl)phenol;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfonyl)-1,3-benzoxazole;oxetan-3-ol;oxetan-3-one;oxetan-3-yl methanesulfonate has a molecular weight of 1189.63 g/mol, XLogP of 6.35, 8 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-chloro-2-(oxetan-3-ylsulfonyl)phenol;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfanyl)-1,3-benzoxazole;2-tert-butyl-6-chloro-7-(oxetan-3-ylsulfonyl)-1,3-benzoxazole;oxetan-3-ol;oxetan-3-one;oxetan-3-yl methanesulfonate is sourced from PubChem (CID 160994532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).